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Peer-reviewed journal articles

2024

[202]

E. Koçak Aslan, K. Lam, C. Dengiz, K. Denzinger, I. Y. Dicle Erdamar, S. Huang, G. W. Zamponi, G. Wolber, and M. G. Gunduz. Synthesis, molecular modeling, DFT studies, and EPR analysis of 1,4-dihydropyridines as potential calcium channel blockers, J Mol Struct, 1307:137983, 2024.
Links: [doi:10.1016/j.molstruc.2024.137983] [show BibTeX] [show abstract]

[201]

U. B. A. Aziz, A. Saoud, M. Bermudez, M. Mieth, A. Atef, T. Rudolf, C. Arkona, T. Trenkner, C. Böttcher, K. Ludwig, A. Hoelzemer, A. C. Hocke, G. Wolber, and J. Rademann. Targeted small molecule inhibitors blocking the cytolytic effects of pneumolysin and homologous toxins, Nat Commun, 15(1):3537, 2024.
Links: [doi:10.1038/s41467-024-47741-3] [show BibTeX] [show abstract]

[200]

R. A. Ashraf, S. Liu, C. A. Wolf, G. Wolber, and M. Bureik. Identification of new substrates and inhibitors of human CYP2A7, Molecules, 29(10):2191, 2024.
Links: [doi:10.3390/molecules29102191] [show BibTeX] [show abstract]

[199]

P. P. Adhikary, T. Idowu, Z. Tan, C. Hoang, S. Shanta, M. Dumbani, L. Mappalakayil, B. Awasthi, M. Bermudez, J. Weiner, D. Beule, G. Wolber, B. D. G. Page, and S. Hedtrich. Disrupting TSLP–TSLP receptor interactions via putative small molecule inhibitors yields a novel and efficient treatment option for atopic diseases, EMBO Molecular Medicine, :1-27-27, 2024.
Links: [doi:10.1038/s44321-024-00085-3] [show BibTeX] [show abstract]

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2023

[198]

J. Zhao, X. Zhang, Y. Wang, H. Huang, S. Sharma, S. S. Sharma, C. A. Wolf, S. Liu, G. Wolber, E. J. Sorensen, and M. Bureik. Exploring the chemical space of Proluciferins as probe substrates for human Cytochrome P450 enzymes, Appl Biochem Biotech, 195:1042-1058, 2023.
Links: [doi:10.1007/s12010-022-04184-0] [show BibTeX] [show abstract]

[197]

F. Wunsch, T. N. Nguyen, G. Wolber, and M. Bermudez. Structural determinants of sphingosine-1-phosphate receptor selectivity, Arch Pharm (Weinheim), :e2300387, 2023.
Links: [doi:10.1002/ardp.202300387] [show BibTeX] [show abstract]

[196]

R. Wamser, S. Pach, C. Arkona, M. Baumgardt, U. B. A. Aziz, A. C. Hocke, G. Wolber, and J. Rademann. A Critical Study on Acylating and Covalent Reversible Fragment Inhibitors of SARS-CoV-2 Main Protease Targeting the S1 Site with Pyridine, ChemMedChem, 18:e202200635, 2023.
Links: [doi:10.1002/cmdc.202200635] [show BibTeX] [show abstract]

[195]

Y. Shi, C. A. Wolf, R. Lotfy, S. S. Sharma, A. F. Tesfa, G. Wolber, M. Bureik, and B. R. Clark. Deciphering the biotransformation mechanism of dialkylresorcinols by CYP4F11, Bioorg Chem, 131:106330, 2023.
Links: [doi:10.1016/j.bioorg.2022.106330] [show BibTeX] [show abstract]

[194]

Y. Shi, J. Li, C. A. Wolf, S. Liu, S. S. Sharma, G. Wolber, M. Bureik, and B. R. Clark. Expected and Unexpected Products from the Biochemical Oxidation of Bacterial Alkylquinolones with CYP4F11, J Nat Prod, :, 2023.
Links: [doi:10.1021/acs.jnatprod.3c00689] [show BibTeX] [show abstract]

[193]

F. Ricci, K. Schira, L. Khettabi, L. Lombardo, S. Mirabile, R. Gitto, M. Soler-Lopez, J. Scheuermann, G. Wolber, and L. De Luca. Computational methods to analyze and predict the binding mode of inhibitors targeting both human and mushroom tyrosinase, Eur J Med Chem, 260:115771, 2023.
Links: [doi:10.1016/j.ejmech.2023.115771] [show BibTeX] [show abstract]

[192]

K. Puls, and G. Wolber. Solving an Old Puzzle: Elucidation and Evaluation of the Binding Mode of Salvinorin A at the Kappa Opioid Receptor, Molecules, 28(2):718, 2023.
Links: [doi:10.3390/molecules28020718] [show BibTeX] [show abstract]

[191]

R. Maccari, G. Wolber, M. Genovese, G. Sardelli, V. Talagayev, F. Balestri, S. Luti, A. Santi, R. Moschini, A. Del Corso, P. Paoli, and R. Ottana. Designed multiple ligands for the treatment of type 2 diabetes mellitus and its complications: Discovery of (5-arylidene-4-oxo-2-thioxothiazolidin-3-yl)alkanoic acids active as novel dual-targeted PTP1B/AKR1B1 inhibitors, Eur J Med Chem, 252:115270, 2023.
Links: [doi:10.1016/j.ejmech.2023.115270] [show BibTeX] [show abstract]

[190]

V. Kremling, B. Loll, S. Pach, I. Dahmani, C. Weise, G. Wolber, S. Chiantia, M. C. Wahl, N. Osterrieder, and W. Azab. Crystal structures of glycoprotein D of equine alphaherpesviruses reveal potential binding sites to the entry receptor MHC-I, Frontiers in Microbiology, 14:1197120, 2023.
Links: [doi:10.3389/fmicb.2023.1197120] [show BibTeX] [show abstract]

[189]

Y. Jia, B. Schroeder, Y. Pfeifer, C. Fröhlich, L. Deng, C. Arkona, B. Kuropka, J. Sticht, K. Ataka, S. Bergemann, G. Wolber, C. Nitsche, M. Mielke, H. S. Leiros, G. Werner, and J. Rademann. Kinetics, Thermodynamics, and Structural Effects of Quinoline-2-Carboxylates, Zinc-Binding Inhibitors of New Delhi Metallo-β-lactamase-1 Re-sensitizing Multidrug-Resistant Bacteria for Carbapenems, J Med Chem, 66(17):11761-11791, 2023.
Links: [doi:10.1021/acs.jmedchem.3c00171] [show BibTeX] [show abstract]

[188]

L. Calvo-Barreiro, V. Talagayev, S. Pach, S. A. Abdel-Rahman, G. Wolber, and M. T. Gabr. Discovery of ICOS-Targeted Small Molecules Using Pharmacophore-Based Screening, ChemMedChem, n/a(n/a):e202300305, 2023.
Links: [doi:https://.org/10.1002/cmdc.202300305] [show BibTeX] [show abstract]

[187]

S. A. Abdel-Rahman, V. Talagayev, S. Pach, G. Wolber, and M. T. Gabr. Discovery of Small-Molecule TIM-3 Inhibitors for Acute Myeloid Leukemia Using Pharmacophore-Based Virtual Screening, J Med Chem, 66(16):11464-11475, 2023.
Links: [doi:10.1021/acs.jmedchem.3c00960] [show BibTeX] [show abstract]

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2022

[186]

J. Zhao, D. Machalz, S. Liu, C. A. Wolf, G. Wolber, M. K. Parr, and M. Bureik. Metabolism of the antipsychotic drug olanzapine by CYP3A43, Xenobiotica, :1-29, 2022.
Links: [doi:10.1080/00498254.2022.2078751] [show BibTeX] [show abstract]

[185]

J. Zhao, S. Liu, C. A. Wolf, G. Wolber, M. K. Parr, and M. Bureik. Changes in Alprazolam metabolism by CYP3A43 mutants, Biomedicines, 10(12):3022, 2022.
Links: [doi:10.3390/biomedicines10123022] [show BibTeX]

[184]

F. Yang, S. Liu, G. Wolber, M. Bureik, and M. K. Parr. Complete reaction phenotyping of Propranolol and 4-Hydroxypropranolol with the 19 enzymes of the human UGT1 and UGT2 families, Int J Mol Sci, 23(13):7476, 2022.
Links: [doi:10.3390/ijms23137476] [show BibTeX] [show abstract]

[183]

D. Thieme, P. Anielski, S. Rzeppa, C. A. Wolf, G. Wolber, and A. M. Keiler. Detection of 18-methyl steroids: Case report on a forensic urine sample and corresponding dietary supplements, Drug Testing and Analysis, 14(11-12):1864-1870, 2022.
Links: [doi:10.1002/dta.3389] [show BibTeX] [show abstract]

[182]

D. Stepanov, D. Buchmann, N. Schultze, G. Wolber, K. Schaufler, S. Guenther, and V. Belik. A combined bayesian and similarity-based approach for predicting E. coli biofilm inhibition by phenolic natural compounds, J Nat Prod, :, 2022.
Links: [doi:10.1021/acs.jnatprod.2c00005] [show BibTeX] [show abstract]

[181]

K. Puls, H. Schmidhammer, G. Wolber, and M. Spetea. Mechanistic characterization of the pharmacological profile of hs-731, a peripherally acting opioid analgesic, at the µ-, δ, κ-opioid and nociceptin receptors, Molecules, 27(3):919, 2022.
Links: [doi:10.3390/molecules27030919] [show BibTeX] [show abstract]

[180]

K. Puls, A. Olivé-Marti, S. Pach, B. Pinter, F. Erli, G. Wolber, and M. Spetea. In vitro, in vivo and In silico characterization of a novel kappa-opioid receptor antagonist, Pharmaceuticals, 15(6):680, 2022.
Links: [doi:10.3390/ph15060680] [show BibTeX] [show abstract]

[179]

T. Noonan, K. Denzinger, V. Talagayev, Y. Chen, K. Puls, C. A. Wolf, S. Liu, T. N. Nguyen, and G. Wolber. Mind the gap - deciphering GPCR pharmacology using 3D pharmacophores and artificial intelligence, Pharmaceuticals, 15(11):1304, 2022.
Links: [doi:10.3390/ph15111304] [show BibTeX] [show abstract]

[178]

Y. Lu, X. Liu, R. Lotfy, S. Liu, A. F. Tesfa, G. Wolber, M. Bureik, and B. R. Clark. Experimental and computational studies on the biotransformation of pseudopyronines with human Cytochrome P450 CYP4F2, J Nat Prod, :, 2022.
Links: [doi:10.1021/acs.jnatprod.2c00616] [show BibTeX] [show abstract]

[177]

S. El Deeb, A. E. Ibrahim, A. Al-Harrasi, G. Wolber, and R. Gust. Validated capillary zone electrophoresis method for impurity profiling and determination of niII(3-ome-salophene), Separations, 9(2):25, 2022.
Links: [doi:10.3390/separations9020025] [show BibTeX] [show abstract]

[176]

D. Akman, K. Denzinger, S. Huang, J. T. Lee, J. W. Nafie, G. Wolber, G. W. Zamponi, D. W. Armstrong, and M. G. Gunduz. Focusing on C-4 position of Hantzsch 1,4-dihydropyridines: Molecular modifications, enantioseparation, and binding mechanism to L- and T-type calcium channels, Eur J Med Chem, 244:114787, 2022.
Links: [doi:10.1016/j.ejmech.2022.114787] [show BibTeX] [show abstract]

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2021

[175]

C. Tauber, R. Wamser, C. Arkona, M. Tuegend, U. B. Abdul Aziz, S. Pach, R. Schulz, D. Jochmans, G. Wolber, J. Neyts, and J. Rademann. Chemical evolution of antivirals against enterovirus D68 through protein-templated Knoevenagel reactions, Angewandte Chemie International Edition, 60(24):13294-13301, 2021.
Links: [doi:10.1002/anie.202102074] [show BibTeX] [show abstract]

[174]

S. Sharma, S. Liu, P. Durairaj, D. Machalz, G. Wolber, and M. Bureik. A convenient test system for the identification of CYP4V2 inhibitors, Mol Vis, 27:601-607, 2021.
Links: [show BibTeX] [show abstract]

[173]

S. Pach, T. N. Nguyen, J. Trimpert, D. Kunec, N. Osterrieder, and G. Wolber. ACE2 variants indicate potential SARS-CoV-2-Susceptibility in animals: An extensive molecular dynamics study, Mol Inf, 40(9):2100031, 2021.
Links: [doi:10.1002/minf.202100031] [show BibTeX]

[172]

R. Ottanà, P. Paoli, M. Cappiello, T. N. Nguyen, I. Adornato, A. Del Corso, M. Genovese, I. Nesi, R. Moschini, A. Naß, G. Wolber, and R. Maccari. In search for multi-target ligands as potential agents for diabetes mellitus and its complications—a structure-activity relationship study on inhibitors of aldose reductase and Protein Tyrosine Phosphatase 1B, Molecules, 26(2):330, 2021.
Links: [doi:10.3390/molecules26020330] [show BibTeX] [show abstract]

[171]

T. Meşeli, S. D. Doğan, M. G. Gündüz, Z. Kökbudak, S. Skaro Bogojevic, T. Noonan, S. Vojnovic, G. Wolber, and J. Nikodinovic-Runic. Design, synthesis, antibacterial activity evaluation and molecular modeling studies of new sulfonamides containing a sulfathiazole moiety, New J Chem, 45(18):8166-8177, 2021.
Links: [doi:10.1039/D1NJ00150G] [show BibTeX] [show abstract]

[170]

D. Machalz, S. Pach, M. Bermudez, M. Bureik, and G. Wolber. Structural insights into understudied human cytochrome P450 enzymes, Drug Discov Today, 26(10):2456-2464, 2021.
Links: [doi:10.1016/j.drudis.2021.06.006] [show BibTeX] [show abstract]

[169]

D. Machalz, H. Li, W. Du, S. Sharma, S. Liu, M. Bureik, and G. Wolber. Discovery of a novel potent cytochrome P450 CYP4Z1 inhibitor, Eur J Med Chem, 215:113255, 2021.
Links: [doi:10.1016/j.ejmech.2021.113255] [show BibTeX] [show abstract]

[168]

S. Loke, A. Stoll, D. Machalz, F. Botrè, G. Wolber, M. Bureik, and M. K. Parr. Corticosteroid biosynthesis revisited: No direct hydroxylation of Pregnenolone by Steroid 21-Hydroxylase, Front Endocrinol, 12(629):, 2021.
Links: [doi:10.3389/fendo.2021.633785] [show BibTeX] [show abstract]

[167]

J. Y. Liu, D. Machalz, G. Wolber, E. J. Sorensen, and M. Bureik. New proluciferin substrates for human CYP4 family enzymes, Appl Biochem Biotech, 193(1):218-237, 2021.
Links: [doi:10.1007/s12010-020-03388-6] [show BibTeX] [show abstract]

[166]

M. Janežič, K. Valjavec, K. B. Loboda, B. Herlah, I. Ogris, M. Kozorog, M. Podobnik, S. G. Grdadolnik, G. Wolber, and A. Perdih. Dynophore-based approach in virtual screening: a case of human DNA Topoisomerase IIα, Int J Mol Sci, 22(24):13474, 2021.
Links: [doi:10.3390/ijms222413474] [show BibTeX] [show abstract]

[165]

M. Dumitrascuta, M. Bermudez, O. Trovato, J. De Neve, S. Ballet, G. Wolber, and M. Spetea. Antinociceptive efficacy of the μ-opioid/nociceptin peptide-based hybrid KGNOP1 in inflammatory pain without rewarding effects in mice: an experimental assessment and molecular docking, Molecules, 26(11):3267, 2021.
Links: [doi:10.3390/molecules26113267] [show BibTeX] [show abstract]

[164]

A. Dolšak, D. Šribar, A. Scheffler, M. Grabowski, U. Švajger, S. Gobec, J. Holze, G. Weindl, G. Wolber, and M. Sova. Further hit optimization of 6-(trifluoromethyl)pyrimidin-2-amine based TLR8 modulators: Synthesis, biological evaluation and structure–activity relationships, Eur J Med Chem, 225:113809, 2021.
Links: [doi:10.1016/j.ejmech.2021.113809] [show BibTeX] [show abstract]

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2020

[163]

D. Volpato, M. Kauk, R. Messerer, M. Bermudez, G. Wolber, A. Bock, C. Hoffmann, and U. Holzgrabe. The role of orthosteric building blocks of bitopic ligands for muscarinic M1 receptors, ACS Omega, 5(49):31706-31715, 2020.
Links: [doi:10.1021/acsomega.0c04220] [show BibTeX] [show abstract]

[162]

Y. Sun, D. Machalz, G. Wolber, M. K. Parr, and M. Bureik. Functional expression of all human sulfotransferases in fission yeast, assay development, and structural models for isoforms SULT4A1 and SULT6B1, Biomolecules, 10(11):1517, 2020.
Links: [doi:10.3390/biom10111517] [show BibTeX]

[161]

D. Stepanov, S. Canipa, and G. Wolber. HuskinDB, a database for skin permeation of xenobiotics, Scientific Data, 7(1):426, 2020.
Links: [doi:10.1038/s41597-020-00764-z] [show BibTeX] [show abstract]

[160]

D. Schaller, and G. Wolber. Pyrod enables rational homology model-based virtual screening against MCHR1, Mol Inf, 39(6):e2000020, 2020.
Links: [doi:10.1002/minf.202000020] [show BibTeX] [show abstract]

[159]

D. Schaller, D. Sribar, T. Noonan, L. H. Deng, T. N. Nguyen, S. Pach, D. Machalz, M. Bermudez, and G. Wolber. Next generation 3D pharmacophore modeling, Wiley Interdisciplinary Reviews: Computational Molecular Science, 10(4):e1468, 2020.
Links: [doi:10.1002/wcms.1468] [show BibTeX] [show abstract]

[158]

S. Pach, T. M. Sarter, R. Yousef, D. Schaller, S. Bergemann, C. Arkona, J. Rademann, C. Nitsche, and G. Wolber. Catching a moving target: comparative modeling of flaviviral NS2B-NS3 reveals small molecule Zika protease inhibitors, ACS Medicinal Chemistry Letters, 11(4):514-520, 2020.
Links: [doi:10.1021/acsmedchemlett.9b00629] [show BibTeX] [show abstract]

[157]

K. B. Loboda, K. Valjavec, M. Štampar, G. Wolber, B. Žegura, M. Filipič, M. S. Dolenc, and A. Perdih. Design and synthesis of 3,5-substituted 1,2,4-oxadiazoles as catalytic inhibitors of human DNA topoisomerase IIα, Bioorg Chem, 99:103828, 2020.
Links: [doi:10.1016/j.bioorg.2020.103828] [show BibTeX] [show abstract]

[156]

J. Holze, M. Bermudez, E. M. Pfeil, M. Kauk, T. Bödefeld, M. Irmen, C. Matera, C. Dallanoce, M. De Amici, U. Holzgrabe, G. M. König, C. Tränkle, G. Wolber, R. Schrage, K. Mohr, C. Hoffmann, E. Kostenis, and A. Bock. Ligand-specific allosteric coupling controls G-Protein-Coupled receptor signaling, ACS Pharmacology & Translational Science, 3(5):859-867, 2020.
Links: [doi:10.1021/acsptsci.0c00069] [show BibTeX] [show abstract]

[155]

M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Wolber, and G. Weindl. The novel small-molecule antagonist MMG-11 preferentially inhibits TLR2/1 signaling, Biochem Pharmacol, 171:113687, 2020.
Links: [doi:10.1016/j.bcp.2019.113687] [show BibTeX] [show abstract]

[154]

M. Grabowski, M. Bermudez, T. Rudolf, D. Sribar, P. Varga, M. S. Murgueitio, G. Wolber, J. Rademann, and G. Weindl. Identification and validation of a novel dual small-molecule TLR2/8 antagonist, Biochem Pharmacol, 177:113957, 2020.
Links: [doi:10.1016/j.bcp.2020.113957] [show BibTeX] [show abstract]

[153]

M. T. Gabr, D. Machalz, S. Pach, and G. Wolber. A benzoxazole derivative as an inhibitor of anaerobic choline metabolism by human gut microbiota, RSC Medicinal Chemistry, 11(12):1402-1412, 2020.
Links: [doi:10.1039/D0MD00218F] [show BibTeX] [show abstract]

[152]

M. Dumitrascuta, M. Bermudez, T. Ben Haddou, E. Guerrieri, L. Schlafer, A. Ritsch, S. Hosztafi, A. Lantero, C. Kreutz, D. Massotte, H. Schmidhammer, G. Wolber, and M. Spetea. N-phenethyl substitution in 14-methoxy-n-methylmorphinan-6-ones turns selective mu opioid receptor ligands into dual µ/δ opioid receptor agonists, Scientific Reports, 10(1):5653, 2020.
Links: [doi:10.1038/s41598-020-62530-w] [show BibTeX] [show abstract]

[151]

M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber, and M. Spetea. Mechanistic understanding of peptide analogues, dalda, [Dmt1]DALDA, and KGOP01, binding to the µ opioid receptor, Molecules, 25(9):2087, 2020.
Links: [doi:10.3390/molecules25092087] [show BibTeX] [show abstract]

[150]

W. Du, D. Machalz, Q. Yan, E. J. Sorensen, G. Wolber, and M. Bureik. Importance of asparagine-381 and arginine-487 for substrate recognition in CYP4Z1, Biochem Pharmacol, 174:113850, 2020.
Links: [doi:10.1016/j.bcp.2020.113850] [show BibTeX] [show abstract]

[149]

K. Denzinger, T. N. Nguyen, T. Noonan, G. Wolber, and M. Bermudez. Biased ligands differentially shape the conformation of the extracellular loop region in 5-HT2B receptors, Int J Mol Sci, 21(24):9728, 2020.
Links: [doi:10.3390/ijms21249728] [show BibTeX] [show abstract]

[148]

M. Bermudez, M. Grabowski, M. S. Murgueitio, M. Tiemann, P. Varga, T. Rudolf, G. Wolber, G. Weindl, and J. Rademann. Biological characterization, mechanistic investigation and structure-activity relationships of chemically stable TLR2 antagonists, ChemMedChem, 15(14):1364-1371, 2020.
Links: [doi:10.1002/cmdc.202000060] [show BibTeX] [show abstract]

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2019 and earlier

[147]

O. Zierau, A. Kolodziejczyk, G. Vollmer, D. Machalz, G. Wolber, D. Thieme, and A. M. Keiler. Comparison of the three SARMs RAD-140, GLPG0492 and GSK-2881078 in two different in vitro bioassays, and in an in silico androgen receptor binding assay, J Steroid Biochem, 189:81-86, 2019.
Links: [doi:10.1016/j.jsbmb.2019.02.014] [show BibTeX] [show abstract]

[146]

N. K. Wenke, J. Kreye, E. Andrzejak, A. van Casteren, J. Leubner, M. S. Murgueitio, S. M. Reincke, C. Secker, L. Schmidl, C. Geis, F. Ackermann, M. Nikolaus, C. C. Garner, H. Wardemann, G. Wolber, and H. Pruess. NMDA receptor dysfunction via unmutated human antibodies against the NR1 subunit, Ann Neurol, 85(5):771-776, 2019.
Links: [doi:10.1002/ana.25460] [show BibTeX] [show abstract]

[145]

A. Stoll, S. Loke, J. F. Joseph, D. Machalz, X. de la Torre, F. Botrè, G. Wolber, M. Bureik, and M. K. Parr. Fine-mapping of the substrate specificity of human steroid 21-hydroxylase (CYP21A2), J Steroid Biochem, 194:105446, 2019.
Links: [doi:10.1016/j.jsbmb.2019.105446] [show BibTeX] [show abstract]

[144]

D. Sribar, M. Grabowski, M. S. Murgueitio, M. Bermudez, G. Weindl, and G. Wolber. Identification and characterization of a novel chemotype for human TLR8 inhibitors, Eur J Med Chem, 179:744-752, 2019.
Links: [doi:10.1016/j.ejmech.2019.06.084] [show BibTeX] [show abstract]

[143]

S. Schramm, L. Agnetta, M. Bermudez, H. Gerwe, M. Irmen, J. Holze, T. Littmann, G. Wolber, C. Trankle, and M. Decker. Novel BQCA- and TBPB-derived M1 receptor hybrid ligands: Orthosteric carbachol differentially regulates partial agonism, ChemMedChem, 14(14):1349-1358, 2019.
Links: [doi:10.1002/cmdc.201900283] [show BibTeX] [show abstract]

[142]

D. Schaller, S. Pach, and G. Wolber. PyRod: Tracing water molecules in molecular dynamics simulations, J Chem Inf Model, 59(6):2818-2829, 2019.
Links: [doi:10.1021/acs.jcim.9b00281] [show BibTeX] [show abstract]

[141]

D. Schaller, S. Hagenow, H. Stark, and G. Wolber. Ligand-guided homology modeling drives identification of novel histamine H3 receptor ligands, Plos One, 14(6):e0218820, 2019.
Links: [doi:10.1371/journal.pone.0218820] [show BibTeX] [show abstract]

[140]

R. Ottanà, P. Paoli, G. Lori, I. Adornato, S. Previti, A. Naß, G. Wolber, and R. Maccari. Design and evaluation of non-carboxylate 5-arylidene-2-thioxo-4-imidazolidinones as novel non-competitive inhibitors of protein tyrosine phosphatase 1B, Bioorg Chem, 92:103211, 2019.
Links: [doi:10.1016/j.bioorg.2019.103211] [show BibTeX] [show abstract]

[139]

M. J. Ojeda-Montes, A. Casanova-Marti, A. Gimeno, S. Tomas-Hernandez, A. Cereto-Massague, G. Wolber, R. Beltran-Debon, C. Valls, M. Mulero, M. Pinent, G. Pujadas, and S. Garcia-Vallve. Mining large databases to find new leads with low similarity to known actives: application to find new DPP-IV inhibitors, Future Medicinal Chemistry, 11(12):1387-1401, 2019.
Links: [doi:10.4155/fmc-2018-0597] [show BibTeX] [show abstract]

[138]

A. Nass, D. Schaller, and G. Wolber. Assessment of flexible shape complementarity: New opportunities to explain and induce selectivity in ligands of protein tyrosine phosphatase 1B, Mol Inf, 38(5):1800141, 2019.
Links: [doi:10.1002/minf.201800141] [show BibTeX] [show abstract]

[137]

P. Durairaj, L. Fan, D. Machalz, G. Wolber, and M. Bureik. Functional characterization and mechanistic modeling of the human cytochrome P450 enzyme CYP4A22, Febs Lett, 593(16):2214-2225, 2019.
Links: [doi:10.1002/1873-3468.13489] [show BibTeX] [show abstract]

[136]

M. Bermudez, T. N. Nguyen, C. Omieczynski, and G. Wolber. Strategies for the discovery of biased GPCR ligands, Drug Discov Today, 24(4):1031-1037, 2019.
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H. Aygun Cevher, D. Schaller, M. A. Gandini, O. Kaplan, E. Gambeta, F. X. Zhang, M. Celebier, M. N. Tahir, G. W. Zamponi, G. Wolber, and M. G. Gunduz. Discovery of Michael acceptor containing 1,4-dihydropyridines as first covalent inhibitors of L-/T-type calcium channels, Bioorg Chem, 91:103187, 2019.
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L. Agnetta, M. Bermudez, F. Riefolo, C. Matera, E. Claro, R. Messerer, T. Littmann, G. Wolber, U. Holzgrabe, and M. Decker. Fluorination of photoswitchable muscarinic agonists tunes receptor pharmacology and photochromic properties, J Med Chem, 62(6):3009-3020, 2019.
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F. Yang, D. Machalz, S. Wang, Z. Li, G. Wolber, and M. Bureik. A common polymorphic variant of UGT1A5 displays increased activity due to optimized cofactor binding, Febs Lett, 592(11):1837-1846, 2018.
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A. Tkachenko, M. Bermudez, S. Irmer-Stooff, D. Genkinger, F. Henkler-Stephani, G. Wolber, and A. Luch. Nuclear transport of the human aryl hydrocarbon receptor and subsequent gene induction relies on its residue histidine 291, Arch Toxicol, 92(3):1151-1160, 2018.
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R. Schulz, A. Atef, D. Becker, F. Gottschalk, C. Tauber, S. Wagner, C. Arkona, A. A. Abdel-Hafez, H. H. Farag, J. Rademann, and G. Wolber. Phenylthiomethyl ketone-based fragments show selective and irreversible inhibition of enteroviral 3C proteases, J Med Chem, 61(3):1218-1230, 2018.
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D. Schaller, M. G. Gündüz, F. X. Zhang, G. W. Zamponi, and G. Wolber. Binding mechanism investigations guiding the synthesis of novel condensed 1,4-dihydropyridine derivatives with L-/T-type calcium channel blocking activity, Eur J Med Chem, 155:1-12, 2018.
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R. Maccari, R. Ettari, I. Adornato, A. Naß, G. Wolber, A. Bitto, F. Mannino, F. Aliquo, G. Bruno, F. Nicolo, S. Previti, S. Grasso, M. Zappala, and R. Ottana. Identification of 2-thioxoimidazolidin-4-one derivatives as novel noncovalent proteasome and immunoproteasome inhibitors, Bioorg Med Chem Lett, 28(3):278-283, 2018.
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[128]

R. Maccari, A. Del Corso, P. Paoli, I. Adornato, G. Lori, F. Balestri, M. Cappiello, A. Naß, G. Wolber, and R. Ottana. An investigation on 4-thiazolidinone derivatives as dual inhibitors of aldose reductase and protein tyrosine phosphatase 1B, in the search for potential agents for the treatment of type 2 diabetes mellitus and its complications, Bioorg Med Chem Lett, 28(23-24):3712-3720, 2018.
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[127]

J. Liu, L. Chen, J. F. Joseph, A. Naß, A. Stoll, X. de la Torre, F. Botrè, G. Wolber, M. K. Parr, and M. Bureik. Combined chemical and biotechnological production of 20βOH-NorDHCMT, a long-term metabolite of Oral-Turinabol (DHCMT), J Inorg Biochem, 183:165-171, 2018.
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A. M. Keiler, O. Zierau, S. Wolf, P. Diel, W. Schänzer, G. Vollmer, D. Machalz, G. Wolber, and M. K. Parr. Androgen- and estrogen-receptor mediated activities of 4-hydroxytestosterone, 4-hydroxyandrostenedione and their human metabolites in yeast based assays, Toxicol Lett, 292:39-45, 2018.
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[125]

M. Grabowski, M. S. Murgueitio, M. Bermudez, J. Rademann, G. Wolber, and G. Weindl. Identification of a pyrogallol derivative as a potent and selective human TLR2 antagonist by structure-based virtual screening, Biochem Pharmacol, 154:148-160, 2018.
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Q. Yan, D. Machalz, A. Zöllner, E. J. Sorensen, G. Wolber, and M. Bureik. Efficient substrate screening and inhibitor testing of human CYP4Z1 using permeabilized recombinant fission yeast, Biochem Pharmacol, 146:174-187, 2017.
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[123]

D. Schaller, S. Hagenow, G. Alpert, A. Naß, R. Schulz, M. Bermudez, H. Stark, and G. Wolber. Systematic data mining reveals synergistic H3R/MCHR1 ligands, ACS Medicinal Chemistry Letters, 8(6):648-653, 2017.
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F. Sanz, F. Pognan, T. Steger-Hartmann, C. Díaz, M. Cases, M. Pastor, P. Marc, J. Wichard, K. Briggs, D. K. Watson, T. Kleinöder, C. Yang, A. Amberg, M. Beaumont, A. J. Brookes, S. Brunak, M. T. D. Cronin, G. F. Ecker, S. Escher, N. Greene, A. Guzmán, A. Hersey, P. Jacques, L. Lammens, J. Mestres, W. Muster, H. Northeved, M. Pinches, J. Saiz, N. Sajot, A. Valencia, J. van der Lei, N. P. E. Vermeulen, E. Vock, G. Wolber, and I. Zamora. Legacy data sharing to improve drug safety assessment: the eTOX project, Nat Rev Drug Discov, 16:811, 2017.
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R. Ottana, P. Paoli, A. Naß, G. Lori, V. Cardile, I. Adornato, A. Rotondo, A. C. Eleonora Graziano, G. Wolber, and R. Maccari. Discovery of 4-[(5-arylidene-4-oxothiazolidin-3-yl)methyl]benzoic acid derivatives active as novel potent allosteric inhibitors of protein tyrosine phosphatase 1B: In silico studies and in vitro evaluation as insulinomimetic and anti-inflammatory agents, Eur J Med Chem, 127:840-858, 2017.
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M. S. Murgueitio, C. Rakers, A. Frank, and G. Wolber. Balancing Inflammation: Computational Design of Small-Molecule Toll-like Receptor Modulators, Trends Pharmacol Sci, 38(2):155-168, 2017.
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M. S. Murgueitio, S. Ebner, P. Hörtnagl, C. Rakers, R. Bruckner, P. Henneke, G. Wolber, and S. Santos-Sierra. Enhanced immunostimulatory activity of in silico discovered agonists of Toll-like receptor 2 (TLR2), Biochimica et Biophysica Acta (BBA), General Subjects, 1861(11):2680-2689, 2017.
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[118]

J. Mortier, J. R. C. Prévost, D. Sydow, S. Teuchert, C. Omieczynski, M. Bermudez, R. Frédérick, and G. Wolber. Arginase structure and inhibition: Catalytic site plasticity reveals new modulation possibilities, Scientific Reports, 7(1):13616, 2017.
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M. Bermudez, A. Bock, F. Krebs, U. Holzgrabe, K. Mohr, M. J. Lohse, and G. Wolber. Ligand-specific restriction of extracellular conformational dynamics constrains signaling of the M2 muscarinic receptor, ACS Chem Biol, 12(7):1743-1748, 2017.
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H. A. Abuelizz, R. Al-Salahi, J. Al-Asri, J. Mortier, M. Marzouk, E. Ezzeldin, A. A. Ali, M. G. Khalil, G. Wolber, H. A. Ghabbour, A. A. Almehizia, and G. A. Abdel Jaleel. Synthesis, crystallographic characterization, molecular docking and biological activity of isoquinoline derivatives, Chem Cent J, 11(1):103, 2017.
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C. Rakers, F. Schumacher, W. Meinl, H. Glatt, B. Kleuser, and G. Wolber. In silico prediction of human sulfotransferase 1E1 activity guided by pharmacophores from molecular dynamics simulations, J Biol Chem, 291(1):58-71, 2016.
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V. Obermoser, M. E. Urban, M. S. Murgueitio, G. Wolber, U. Kintscher, and R. Gust. New telmisartan-derived PPARγ agonists: Impact of the 3D-binding mode on the pharmacological profile, Eur J Med Chem, 124:138-152, 2016.
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B. Nizami, D. Sydow, G. Wolber, and B. Honarparvar. Molecular insight on the binding of NNRTI to K103N mutated HIV-1 RT: molecular dynamics simulations and dynamic pharmacophore analysis, Mol Biosyst, 12:3385-3395, 2016.
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S. Köhling, G. Künze, K. Lemmnitzer, M. Bermudez, G. Wolber, J. Schiller, D. Huster, and J. Rademann. Chemoenzymatic synthesis of nonasulfated tetrahyaluronan with a paramagnetic tag for studying its complex with Interleukin-10, Chemistry - A European Journal, 22(16): 5563-5574, 2016.
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J. R. Homoki, A. Nemes, E. Fazekas, G. Gyémánt, P. Balogh, F. Gál, J. Al-Asri, J. Mortier, G. Wolber, L. Babinszky, and J. Remenyik. Anthocyanin composition, antioxidant efficiency, and α-amylase inhibitor activity of different Hungarian sour cherry varieties (Prunus cerasus L.), Food Chem, 194:222-229, 2016.
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[110]

E. Guerrieri, M. Bermudez, G. Wolber, I. P. Berzetei-Gurske, H. Schmidhammer, and M. Spetea. Structural determinants of diphenethylamines for interaction with the κ opioid receptor: Synthesis, pharmacology and molecular modeling studies, Bioorg Med Chem Lett, 26(19):4769-4774, 2016.
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S. Bock, M. S. Murgueitio, G. Wolber, and G. Weindl. Acute myeloid leukaemia-derived Langerhans-like cells enhance Th1 polarization upon TLR2 engagement, Pharmacol Res, 105:44-53, 2016.
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A. Bock, M. Bermudez, F. Krebs, C. Matera, B. Chirinda, D. Sydow, C. Dallanoce, U. Holzgrabe, M. De Amici, M. J. Lohse, G. Wolber, and K. Mohr. Ligand Binding Ensembles Determine Graded Agonist Efficacies at a G Protein-Coupled Receptor, J Biol Chem, 291(31):16375-16389, 2016.
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M. Bermudez, J. Mortier, C. Rakers, D. Sydow, and G. Wolber. More than a look into a crystal ball: protein structure elucidation guided by molecular dynamics simulations, Drug Discov Today, 21(11):1799-1805, 2016.
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D. Becker, Z. Kaczmarska, C. Arkona, R. Schulz, C. Tauber, G. Wolber, R. Hilgenfeld, M. Coll, and J. Rademann. Irreversible inhibitors of the 3C protease of Coxsackie virus through templated assembly of protein-binding fragments, Nat Commun, 7:12761, 2016.
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J. Al-Asri, G. Gyémánt, E. Fazekas, G. Lehoczki, M. F. Melzig, G. Wolber, and J. Mortier. α-Amylase Modulation: Discovery of Inhibitors Using a Multi-Pharmacophore Approach for Virtual Screening, ChemMedChem, 11(21):2372-2377, 2016.
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[104]

C. Rakers, M. Bermudez, B. G. Keller, J. Mortier, and G. Wolber. Computational close up on protein-protein interactions: how to unravel the invisible using molecular dynamics simulations?, Wiley Interdisciplinary Reviews: Computational Molecular Science, 5(5):345-359, 2015.
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[103]

A. Perdih, M. Hrast, K. Pureber, H. Barreteau, S. Grdadolnik, D. Kocjan, S. Gobec, T. Solmajer, and G. Wolber. Furan-based benzene mono- and dicarboxylic acid derivatives as multiple inhibitors of the bacterial Mur ligases (MurC-MurF): experimental and computational characterization, J Comput Aided Mol Des, :1-20, 2015.
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M. K. Parr, F. Botrè, A. Naß, J. Hengevoss, P. Diel, and G. Wolber. Ecdysteroids: A novel class of anabolic agents?, Biol Sport, 32(2):169-173, 2015.
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J. Mortier, C. Rakers, M. Bermudez, M. S. Murgueitio, S. Riniker, and G. Wolber. The impact of molecular dynamics on drug design: applications for the characterization of ligand-macromolecule complexes, Drug Discov Today, 20(6):686-702, 2015.
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J. Mortier, E. K. Nyakatura, O. Reimann, S. Huhmann, J. O. Daldrop, C. Baldauf, G. Wolber, M. S. Miettinen, and B. Koksch. Coiled-coils in phage display screening: Insight into exceptional selectivity provided by molecular dynamics, J Chem Inf Model, 55(3):495-500, 2015.
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C. Meinguet, C. Bruyère, R. Frédérick, V. Mathieu, C. Vancraeynest, L. Pochet, J. Laloy, J. Mortier, G. Wolber, R. Kiss, B. Masereel, and J. Wouters. 3D-QSAR, design, synthesis and characterization of trisubstituted harmine derivatives with in vitro antiproliferative properties, Eur J Med Chem, 94:45-55, 2015.
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S. Grosskopf, C. Eckert, C. Arkona, S. Radetzki, K. Böhm, U. Heinemann, G. Wolber, J. v. Kries, W. Birchmeier, and J. Rademann. Selective inhibitors of the protein tyrosine phosphatase SHP2 block cellular motility and growth of cancer cells in-vitro and in-vivo, ChemMedChem, 10(5):815-826, 2015.
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R. B. El-Houri, J. Mortier, M. S. Murgueitio, G. Wolber, and L. P. Christensen. Identification of PPARγ Agonists from Natural Sources Using Different In Silico Approaches, Planta Med, 81(06):488-494, 2015.
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R. B. El-Houri, D. E. Kotowska, K. B. Christensen, S. Bhattacharya, N. Oksbjerg, G. Wolber, K. Kristiansen, and L. P. Christensen. Polyacetylenes from carrots (Daucus carota) improve glucose uptake in vitro in adipocytes and myotubes, Food & Function, 6(7):2135-44, 2015.
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[95]

M. Bermudez, and G. Wolber. Structure vs. function - the impact of computational methods on the discovery of specific GPCR-ligands, Bioorg Med Chem, 23(14):3907-3912, 2015.
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M. Bermudez, C. Rakers, and G. Wolber. Structural characteristics of the allosteric binding site represent a key to subtype selective modulators of muscarinic acetylcholine receptors, Mol Inf, 34(8):526-530, 2015.
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J. Al-Asri, E. Fazekas, G. Lehoczki, A. Perdih, C. Görick, M. F. Melzig, G. Gyémánt, G. Wolber, and J. Mortier. From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors, Bioorg Med Chem, 23(20):6725-6732, 2015.
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A. Temirak, Y. M. Shaker, F. A. F. Ragab, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, H. I. Ali, and H. I. El Diwani. Synthesis, biological evaluation, and docking studies of new 2-furylbenzimidazoles as anti- angiogenic agents: Part II, Arch Pharm, 347(4):291-304, 2014.
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M. A. Seiter, S. Salcher, M. Rupp, J. Hagenbuchner, U. Kiechl-Kohlendorfer, J. Mortier, G. Wolber, J. M. Rollinger, P. Obexer, and M. J. Ausserlechner. Discovery of Sanggenon G as a natural cell-permeable small-molecular weight inhibitor of X-linked inhibitor of apoptosis protein (XIAP), FEBS Open Bio, 4:659-671, 2014.
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J. Schmitz, D. van der Mey, M. Bermudez, J. Klöckner, R. Schrage, E. Kostenis, C. Tränkle, G. Wolber, K. Mohr, and U. Holzgrabe. Dualsteric muscarinic antagonists - orthosteric binding pose controls allosteric subtype selectivity, J Med Chem, 57(15):6739-6750, 2014.
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C. Rakers, S. Schwerdtfeger, J. Mortier, S. Duwe, T. Wolff, G. Wolber, and M. F. Melzig. Inhibitory potency of flavonoid derivatives on influenza virus neuraminidase, Bioorg Med Chem Lett, 24(17):4312-4317, 2014.
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A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Benzene-1,3-dicarboxylic acid 2,5-dimethylpyrrole derivatives as multiple inhibitors of bacterial Mur ligases (MurC-MurF), Bioorg Med Chem, 22(15):4124-4134, 2014.
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A. Perdih, M. Hrast, H. Barreteau, S. Gobec, G. Wolber, and T. Solmajer. Inhibitor Design Strategy Based on an Enzyme Structural Flexibility: A Case of Bacterial MurD Ligase, J Chem Inf Model, 54(5):1451-1466, 2014.
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R. Ottana, R. Maccari, J. Mortier, A. Caselli, S. Amuso, G. Camici, A. Rotondo, G. Wolber, and P. Paoli. Synthesis, biological activity and structure-activity relationships of new benzoic acid-based protein tyrosine phosphatase inhibitors endowed with insulinomimetic effects in mouse C2C12 skeletal muscle cells, Eur J Med Chem, 71:112-127, 2014.
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E. K. Nyakatura, J. Mortier, V. S. Radtke, S. Wieczorek, R. Rezaei Araghi, C. Baldauf, G. Wolber, and B. Koksch. β- and γ-amino acids at α-helical interfaces: Toward the formation of highly stable foldameric coiled coils, ACS Medicinal Chemistry Letters, 5(12):1300-1303, 2014.
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E. K. Nyakatura, R. R. Araghi, J. Mortier, S. Wieczorek, C. Baldauf, G. Wolber, and B. Koksch. An unusual interstrand h-bond stabilizes the heteroassembly of helical alpha beta gamma-chimeras with natural peptides, ACS Chem Biol, 9(3):613-616, 2014.
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M. S. Murgueitio, P. Henneke, H. Glossmann, S. Santos-Sierra, and G. Wolber. Prospective virtual screening in a sparse data scenario: design of small-molecule TLR2 antagonists, ChemMedChem, 9(4):813-822, 2014.
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[82]

D. Kotowska, R. B. El-Houri, K. Borkowski, R. K. Petersen, X. C. Fretté, G. Wolber, K. Grevsen, K. B. Christensen, L. P. Christensen, and K. Kristiansen. Isomeric C12-alkamides from the roots of Echinacea Purpurea improve basal and insulin-dependent glucose uptake in 3T3-L1 adipocytes, Planta Med, 80(18):1712-1720, 2014.
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S. A. Galal, S. H. M. Khairat, F. A. F. Ragab, A. S. Abdelsamie, M. M. Ali, S. M. Soliman, J. Mortier, G. Wolber, and H. I. El Diwani. Design, synthesis and molecular docking study of novel quinoxalin-2(1H)-ones as anti-tumor active agents with inhibition of tyrosine kinase receptor and studying their cyclooxygenase-2 activity, Eur J Med Chem, 86:122-132, 2014.
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V. Asante, J. Mortier, G. Wolber, and B. Koksch. Impact of fluorination on proteolytic stability of peptides: a case study with α-chymotrypsin and pepsin, Amino Acids, 46(12):2733-2744, 2014.
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M. Spetea, M. F. Asim, G. Wolber, and H. Schmidhammer. The µ opioid receptor and ligands acting at the µ opioid receptor as therapeutics and potential therapeutics, Curr Pharm Design, 19(42):7415-7434, 2013.
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M. Spetea, M. F. Asim, S. Noha, G. Wolber, and H. Schmidhammer. Current κ opioid receptor ligands and discovery of a new molecular scaffold as a κ opioid receptor antagonist using pharmacophore-based virtual screening, Curr Pharm Design, 19(42):7362-7372, 2013.
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A. Perdih, G. Wolber, and T. Solmajer. Molecular dynamics simulation and linear interaction energy study of d-Glu-based inhibitors of the MurD ligase, J Comput Aided Mol Des, 27(8):723-738, 2013.
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[76]

M. Levay, K. A. Krobert, K. Wittig, N. Voigt, M. Bermudez, G. Wolber, D. Dobrev, F. O. Levy, and T. Wieland. NSC23766, a widely used inhibitor of rac1 activation, additionally acts as a competitive antagonist at muscarinic acetylcholine receptors, J Pharmacol Exp Ther, 347(1):69-79, 2013.
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J. Leschner, G. Wennerberg, J. Feierler, M. Bermudez, B. Welte, I. Kalatskaya, G. Wolber, and A. Faussner. Interruption of the ionic lock in the Bradykinin B-2 receptor results in constitutive internalization and turns several antagonists into strong agonists, J Pharmacol Exp Ther, 344(1):85-95, 2013.
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S. A. Galar, A. S. Abdelsamie, S. M. Soliman, J. Mortier, G. Wolber, M. M. Ali, H. Tokuda, N. Suzuki, A. Lida, R. A. Ramadan, and H. I. El Diwani. Design, synthesis and structure-activity relationship of novel quinoxaline derivatives as cancer chemopreventive agent by inhibition of tyrosine kinase receptor, Eur J Med Chem, 69:115-124, 2013.
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[73]

M. Enthammer, E. S. Papadakis, M. S. Gachet, M. Deutsch, S. Schwaiger, K. Koziel, M. I. Ashraf, S. Khalid, G. Wolber, G. Packham, R. I. Cutress, H. Stuppner, and J. Troppmair. Isolation of a novel Thioflavin S-derived compound that inhibits BAG-1-mediated protein interactions and targets BRAF inhibitor-resistant cell lines, Mol Cancer Ther, 12(11):2400-2414, 2013.
Links: [doi:10.1158/1535-7163.Mct-13-0142] [show BibTeX] [show abstract]

[72]

K. N. de Oliveira, V. Andermark, S. von Grafenstein, L. A. Onambele, G. Dahl, R. Rubbiani, G. Wolber, C. Gabbiani, L. Messori, A. Prokop, and I. Ott. Butyltin(IV) benzoates: Inhibition of thioredoxin reductase, tumor cell growth inhibition, and interactions with proteins, ChemMedChem, 8(2):256-264, 2013.
Links: [doi:10.1002/Cmdc.201200505] [show BibTeX] [show abstract]

[71]

C. D. Cadicamo, J. Mortier, G. Wolber, M. Hell, I. E. Heinrich, D. Michel, L. Semlin, U. Berger, H. C. Korting, H. D. Holtje, B. Koksch, and C. Borelli. Design, synthesis, inhibition studies, and molecular modeling of pepstatin analogues addressing different secreted aspartic proteinases of Candida albicans, Biochem Pharmacol, 85(7):881-887, 2013.
Links: [doi:10.1016/J.Bcp.2012.12.008] [show BibTeX] [show abstract]

[70]

S. von Grafenstein, J. Mihaly-Bison, G. Wolber, V. N. Bochkov, K. R. Liedl, and D. Schuster. Identification of Novel Liver X Receptor Activators by Structure-Based Modeling, J Chem Inf Model, 52(5):1391-1400, 2012.
Links: [doi:10.1021/Ci300096c] [show BibTeX] [show abstract]

[69]

A. Schafer, A. Wellner, M. Strauss, A. Schafer, G. Wolber, and R. Gust. Influence of chlorine or fluorine substitution on the estrogenic properties of 1-alkyl-2,3,5-tris(4-hydroxyphenyl)-1h-pyrroles, J Med Chem, 55(22):9607-9618, 2012.
Links: [show BibTeX] [show abstract]

[68]

S. Santos-Sierra, J. Kirchmair, A. M. Perna, D. Reiss, K. Kemter, W. Roschinger, H. Glossmann, S. W. Gersting, A. C. Muntau, G. Wolber, and F. B. Lagler. Novel pharmacological chaperones that correct phenylketonuria in mice, Hum Mol Genet, 21(8):1877-1887, 2012.
Links: [doi:10.1093/Hmg/Dds001] [show BibTeX] [show abstract]

[67]

R. Ottana, R. Maccari, S. Amuso, G. Wolber, D. Schuster, S. Herdlinger, G. Manao, G. Camici, and P. Paoli. New 4-[(5-arylidene-2-arylimino-4-oxo-3-thiazolidinyl)methyl]benzoic acids active as protein tyrosine phosphatase inhibitors endowed with insulinomimetic effect on mouse C2C12 skeletal muscle cells, Eur J Med Chem, 50:332-343, 2012.
Links: [doi:10.1016/J.Ejmech.2012.02.012] [show BibTeX] [show abstract]

[66]

S. M. Noha, B. Jazzar, S. Kuehnl, J. M. Rollinger, H. Stuppner, A. M. Schaible, O. Werz, G. Wolber, and D. Schuster. Pharmacophore-based discovery of a novel cytosolic phospholipase A(2)alpha inhibitor, Bioorg Med Chem Lett, 22(2):1202-1207, 2012.
Links: [doi:10.1016/J.Bmcl.2011.11.093] [show BibTeX] [show abstract]

[65]

M. S. Murgueitio, M. Bermudez, J. Mortier, and G. Wolber. In silico virtual screening approaches for anti-viral drug discovery, Drug Discovery Today: Technologies, 9(3):e219-25, 2012.
Links: [doi:10.1016/j.ddtec.2012.07.009] [show BibTeX] [show abstract]

[64]

J. Mortier, C. Rakers, R. Frederick, and G. Wolber. Computational tools for in silico fragment-based drug design, Curr Top Med Chem, 12(17):1935-1943, 2012.
Links: [show BibTeX] [show abstract]

[63]

L. Guasch, E. Sala, A. Castell-Auvi, L. Cedo, K. R. Liedl, G. Wolber, M. Muehlbacher, M. Mulero, M. Pinent, A. Ardevol, C. Valls, G. Pujadas, and S. Garcia-Vallve. Identification of PPARγ partial agonists of natural origin (I): Development of a virtual screening procedure and in vitro validation, Plos One, 7(11):e50816, 2012.
Links: [doi:10.1371/journal.pone.0050816] [show BibTeX] [show abstract]

[62]

A. Faussner, S. Schussler, J. Feierler, M. Bermudez, J. Pfeifer, K. Schnatbaum, T. Tradler, M. Jochum, G. Wolber, and C. Gibson. Binding characteristics of [3H]-JSM10292: A new cell membrane-permeant non-peptide bradykinin B2 receptor antagonist, Br J Pharmacol, 167(4):839-853, 2012.
Links: [doi:10.1111/J.1476-5381.2012.02054.X] [show BibTeX] [show abstract]

[61]

S. Distinto, M. Yanez, S. Alcaro, M. C. Cardia, M. Gaspari, M. L. Sanna, R. Meleddu, F. Ortuso, J. Kirchmair, P. Markt, A. Bolasco, G. Wolber, D. Secci, and E. Maccioni. Synthesis and biological assessment of novel 2-thiazolylhydrazones and computational analysis of their recognition by monoamine oxidase B, Eur J Med Chem, 48:284-295, 2012.
Links: [doi:10.1016/J.Ejmech.2011.12.027] [show BibTeX] [show abstract]

[60]

S. Distinto, F. Esposito, J. Kirchmair, M. C. Cardia, M. Gaspari, E. Maccioni, S. Alcaro, P. Markt, G. Wolber, L. Zinzula, and E. Tramontano. Identification of HIV-1 reverse transcriptase dual inhibitors by a combined shape-, 2D-fingerprint- and pharmacophore-based virtual screening approach, Eur J Med Chem, 50:216-229, 2012.
Links: [doi:10.1016/J.Ejmech.2012.01.056] [show BibTeX] [show abstract]

[59]

B. Waltenberger, K. Wiechmann, J. Bauer, P. Markt, S. M. Noha, G. Wolber, J. M. Rollinger, O. Werz, D. Schuster, and H. Stuppner. Pharmacophore modeling and virtual screening for novel acidic inhibitors of microsomal prostaglandin E-2 synthase-1 (mPGES-1), J Med Chem, 54(9):3163-3174, 2011.
Links: [doi:10.1021/Jm101309g] [show BibTeX] [show abstract]

[58]

B. Waltenberger, D. Schuster, S. Paramapojn, W. Gritsanapan, G. Wolber, J. M. Rollinger, and H. Stuppner. Predicting cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part II: Identification of enzyme inhibitors from Prasaplai, a Thai traditional medicine, Phytomedicine, 18(2-3):119-133, 2011.
Links: [doi:10.1016/J.Phymed.2010.08.002] [show BibTeX] [show abstract]

[57]

D. Schuster, P. Markt, U. Grienke, J. Mihaly-Bison, M. Binder, S. M. Noha, J. M. Rollinger, H. Stuppner, V. N. Bochkov, and G. Wolber. Pharmacophore-based discovery of FXR agonists. Part I: Model development and experimental validation, Bioorg Med Chem, 19(23):7168-7180, 2011.
Links: [doi:10.1016/J.Bmc.2011.09.056] [show BibTeX] [show abstract]

[56]

D. Schuster, D. Kowalik, J. Kirchmair, C. Laggner, P. Markt, C. Aebischer-Gumy, F. Strohle, G. Moller, G. Wolber, T. Wilckens, T. Langer, A. Odermatt, and J. Adamski. Identification of chemically diverse, novel inhibitors of 17 beta-hydroxysteroid dehydrogenase type 3 and 5 by pharmacophore-based virtual screening, J Steroid Biochem, 125(1-2):148-161, 2011.
Links: [doi:10.1016/J.Jsbmb.2011.01.016] [show BibTeX] [show abstract]

[55]

A. Schafer, A. Wellner, M. Strauss, G. Wolber, and R. Gust. Development of 2,3,5-triaryl-1h-pyrroles as Estrogen receptor α selective ligands, ChemMedChem, 6(11):2055-2062, 2011.
Links: [doi:10.1002/Cmdc.201100283] [show BibTeX] [show abstract]

[54]

P. H. Pfisterer, C. X. Shen, Z. Nikolovska-Coleska, L. Schyschka, D. Schuster, A. Rudy, G. Wolber, A. M. Vollmar, J. M. Rollinger, and H. Stuppner. In silico discovery of acylated flavonol monorhamnosides from Eriobotrya japonica as natural, small-molecular weight inhibitors of XIAP BIR3, Bioorg Med Chem, 19(2):1002-1009, 2011.
Links: [doi:10.1016/J.Bmc.2010.10.046] [show BibTeX] [show abstract]

[53]

S. M. Noha, A. G. Atanasov, D. Schuster, P. Markt, N. Fakhrudin, E. H. Heiss, O. Schrammel, J. M. Rollinger, H. Stuppner, V. M. Dirsch, and G. Wolber. Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques, Bioorg Med Chem Lett, 21(1):577-583, 2011.
Links: [doi:10.1016/J.Bmcl.2010.10.051] [show BibTeX] [show abstract]

[52]

D. V. Kratschmar, A. Vuorinen, T. Da Cunha, G. Wolber, D. Classen-Houben, O. Doblhoffe, D. Schuster, and A. Odermatt. Characterization of activity and binding mode of glycyrrhetinic acid derivatives inhibiting 11 beta-hydroxysteroid dehydrogenase type 2, J Steroid Biochem, 125(1-2):129-142, 2011.
Links: [doi:10.1016/J.Jsbmb.2010.12.019] [show BibTeX] [show abstract]

[51]

J. Kirchmair, S. Distinto, K. R. Liedl, P. Markt, J. M. Rollinger, D. Schuster, G. M. Spitzer, and G. Wolber. Development of anti-viral agents using molecular modeling and virtual screening techniques, Infect Disord Drug Targets, 11(1):64-93, 2011.
Links: [doi:10.2174/187152611794407782] [show BibTeX]

[50]

U. Grienke, J. Mihaly-Bison, D. Schuster, T. Afonyushkin, M. Binder, S. H. Guan, C. R. Cheng, G. Wolber, H. Stuppner, D. A. Guo, V. N. Bochkov, and J. M. Rollinger. Pharmacophore-based discovery of FXR-agonists. Part II: Identification of bioactive triterpenes from Ganoderma lucidum, Bioorg Med Chem, 19(22):6779-6791, 2011.
Links: [doi:10.1016/J.Bmc.2011.09.039] [show BibTeX] [show abstract]

[49]

G. Wolber. 3D pharmacophore elucidation and virtual screening, Drug Discovery Today: Technologies, 7(4):e203-e204, 2010.
Links: [doi:10.1016/j.ddtec.2010.12.004] [show BibTeX]

[48]

G. M. Spitzer, M. Heiss, M. Mangold, P. Mark, J. Kirchmair, G. Wolber, and K. R. Liedl. One concept, three implementations of 3D pharmacophore-based virtual screening: Distinct coverage of chemical search space, J Chem Inf Model, 50(7):1241-1247, 2010.
Links: [doi:10.1021/Ci100136b] [show BibTeX] [show abstract]

[47]

T. Seidel, G. Ibis, F. Bendix, and G. Wolber. Strategies for 3D pharmacophore-based virtual screening, Drug Discovery Today: Technologies, 7(4):e221-e228, 2010.
Links: [doi:10.1016/j.ddtec.2010.11.004] [show BibTeX] [show abstract]

[46]

A. M. Scutaru, M. Wenzel, H. Scheffler, G. Wolber, and R. Gust. Optimization of the N-lost drugs Melphalan and Bendamustine: Synthesis and cytotoxicity of a new set of dendrimer-drug conjugates as tumor therapeutic agents, Bioconjug Chem, 21(10):1728-1743, 2010.
Links: [doi:10.1021/Bc900453f] [show BibTeX] [show abstract]

[45]

D. Schuster, and G. Wolber. Identification of bioactive natural products by pharmacophore-based virtual screening, Curr Pharm Design, 16(15):1666-1681, 2010.
Links: [doi:10.2174/138161210791164072] [show BibTeX] [show abstract]

[44]

D. Schuster, B. Waltenberger, J. Kirchmair, S. Distinto, P. Markt, H. Stuppner, J. M. Rollinger, and G. Wolber. Predicting Cyclooxygenase inhibition by three-dimensional pharmacophoric profiling. Part I: model generation, validation, and applicability in ethnopharmacology, Mol Inf, 29(1-2):75-86, 2010.
Links: [doi:10.1002/Minf.200900071] [show BibTeX] [show abstract]

[43]

D. Schuster, M. Spetea, M. Music, S. Rief, M. Fink, J. Kirchmair, J. Schutz, G. Wolber, T. Langer, H. Stuppner, H. Schmidhammer, and J. M. Rollinger. Morphinans and isoquinolines: Acetylcholinesterase inhibition, pharmacophore modeling, and interaction with opioid receptors, Bioorg Med Chem, 18(14):5071-5080, 2010.
Links: [doi:10.1016/J.Bmc.2010.05.071] [show BibTeX] [show abstract]

[42]

D. Schuster, L. Kern, D. P. Hristozov, L. Terfloth, B. Bienfait, C. Laggner, J. Kirchmair, U. Grienke, G. Wolber, T. Langer, H. Stuppner, J. Gasteiger, and J. M. Rollinger. Applications of integrated data mining methods to explore natural product space for Acetylcholinesterase inhibitors, Combinatorial Chemistry & High Throughput Screening, 13(1):54-66, 2010.
Links: [doi:10.2174/138620710790218212] [show BibTeX] [show abstract]

[41]

R. Rubbiani, I. Kitanovic, H. Alborzinia, S. Can, A. Kitanovic, L. A. Onambele, M. Stefanopoulou, Y. Geldmacher, W. S. Sheldrick, G. Wolber, A. Prokop, S. Wolfl, and I. Ottt. Benzimidazol-2-ylidene gold(I) complexes are thioredoxin reductase inhibitors with multiple antitumor properties, J Med Chem, 53(24):8608-8618, 2010.
Links: [doi:10.1021/Jm100801e] [show BibTeX] [show abstract]

[40]

J. M. Rollinger, D. V. Kratschmar, D. Schuster, P. H. Pfisterer, C. Gumy, E. M. Aubry, S. Brandstotter, H. Stuppner, G. Wolber, and A. Odermatt. 11β-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya Japonica revealed by bioactivity-guided isolation and computational approaches, Bioorg Med Chem, 18(4):1507-1515, 2010.
Links: [doi:10.1016/J.Bmc.2010.01.010] [show BibTeX] [show abstract]

[39]

P. H. Pfisterer, G. Wolber, T. Efferth, J. M. Rollinger, and H. Stuppner. Natural products in structure-assisted design of molecular cancer therapeutics, Curr Pharm Design, 16(15):1718-1741, 2010.
Links: [doi:10.2174/138161210791164027] [show BibTeX] [show abstract]

[38]

L. G. Nashev, D. Schuster, C. Laggner, S. Sodha, T. Langer, G. Wolber, and A. Odermatt. The UV-filter benzophenone-1 inhibits 17 beta-hydroxysteroid dehydrogenase type 3: Virtual screening as a strategy to identify potential endocrine disrupting chemicals, Biochem Pharmacol, 79(8):1189-1199, 2010.
Links: [doi:10.1016/J.Bcp.2009.12.005] [show BibTeX] [show abstract]

[37]

U. Grienke, M. Schmidtke, J. Kirchmair, K. Pfarr, P. Wutzler, R. Durrwald, G. Wolber, K. R. Liedl, H. Stuppner, and J. M. Rollinger. Antiviral potential and molecular insight into neuraminidase inhibiting diarylheptanoids from Alpinia Katsumadai, J Med Chem, 53(2):778-786, 2010.
Links: [doi:10.1021/Jm901440f] [show BibTeX] [show abstract]

[36]

M. Goebel, G. Wolber, P. Markt, B. Staels, T. Unger, U. Kintscher, and R. Gust. Characterization of new PPARγ agonists: Benzimidazole derivatives-importance of positions 5 and 6, and computational studies on the binding mode, Bioorg Med Chem, 18(16):5885-5895, 2010.
Links: [doi:10.1016/J.Bmc.2010.06.102] [show BibTeX] [show abstract]

[35]

N. Fakhrudin, A. Ladurner, A. G. Atanasov, E. H. Heiss, L. Baumgartner, P. Markt, D. Schuster, E. P. Ellmerer, G. Wolber, J. M. Rollinger, H. Stuppner, and V. M. Dirsch. Computer-aided discovery, validation, and mechanistic characterization of novel neolignan activators of peroxisome proliferator-activated receptor γ, Mol Pharmacol, 77(4):559-566, 2010.
Links: [doi:10.1124/mol.109.062141] [show BibTeX] [show abstract]

[34]

P. Tiikkainen, P. Markt, G. Wolber, J. Kirchmair, S. Distinto, A. Poso, and O. Kallioniemi. Critical comparison of virtual screening methods against the MUV data set, J Chem Inf Model, 49(10):2168-2178, 2009.
Links: [doi:10.1021/Ci900249b] [show BibTeX] [show abstract]

[33]

J. M. Rollinger, D. Schuster, B. Danzl, S. Schwalger, P. Markt, M. Schmidtke, J. Gertsch, S. Raduner, G. Wolber, T. Langer, and H. Stuppner. In silico target fishing for rationalized ligand discovery exemplified on constituents of Ruta Graveolens, Planta Med, 75(3):195-204, 2009.
Links: [doi:10.1055/S-0028-1088397] [show BibTeX] [show abstract]

[32]

A. Perdih, A. Kovac, G. Wolber, D. Blanot, S. Gobec, and T. Solmajer. Discovery of novel benzene 1,3-dicarboxylic acid inhibitors of bacterial MurD and MurE ligases by structure-based virtual screening approach, Bioorg Med Chem Lett, 19(10):2668-2673, 2009.
Links: [doi:10.1016/J.Bmcl.2009.03.141] [show BibTeX] [show abstract]

[31]

P. Markt, C. Feldmann, J. M. Rollinger, S. Raduner, D. Schuster, J. Kirchmair, S. Distinto, G. M. Spitzer, G. Wolber, C. Laggner, K. H. Altmann, T. Langer, and J. Gertsch. Discovery of novel CB2 receptor ligands by a pharmacophore-based virtual screening workflow, J Med Chem, 52(2):369-378, 2009.
Links: [doi:10.1021/Jm801044g] [show BibTeX] [show abstract]

[30]

J. Kirchmair, S. Distinto, P. Markt, D. Schuster, G. M. Spitzer, K. R. Liedl, and G. Wolber. How to optimize shape-based virtual screening: Choosing the right query and including chemical information, J Chem Inf Model, 49(3):678-692, 2009.
Links: [doi:10.1021/Ci8004226] [show BibTeX] [show abstract]

[29]

D. Classen-Houben, D. Schuster, T. Da Cunha, A. Odermatt, G. Wolber, U. Jordis, and B. Kueenburg. Selective inhibition of 11β-hydroxysteroid dehydrogenase 1 by 18 alpha-glycyrrhetinic acid but not 18 beta-glycyrrhetinic acid, J Steroid Biochem, 113(3-5):248-252, 2009.
Links: [doi:10.1016/J.Jsbmb.2009.01.009] [show BibTeX] [show abstract]

[28]

G. Wolber, T. Seidel, F. Bendix, and T. Langer. Molecule-pharmacophore superpositioning and pattern matching in computational drug design, Drug Discov Today, 13(1–2):23-29, 2008.
Links: [doi:10.1016/j.drudis.2007.09.007] [show BibTeX] [show abstract]

[27]

D. Schuster, L. G. Nashev, J. Kirchmair, C. Laggner, G. Wolber, T. Langer, and A. Odermatt. Discovery of nonsteroidal 17β-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries, J Med Chem, 51(14):4188-4199, 2008.
Links: [doi:10.1021/Jm800054h] [show BibTeX] [show abstract]

[26]

P. Markt, R. K. Petersen, E. N. Flindt, K. Krjstiansen, J. Kirchmair, G. Spitzer, S. Distinto, D. Schuster, G. Wolber, C. Laggner, and T. Langer. Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening, J Med Chem, 51(20):6303-6317, 2008.
Links: [doi:10.1021/Jm800128k] [show BibTeX] [show abstract]

[25]

P. Markt, C. McGoohan, B. Walker, J. Kirchmair, C. L. Feldmann, G. De Martino, G. Spitzer, S. Distinto, D. Schuster, G. Wolber, C. Laggner, and T. Langer. Discovery of novel cathepsin S inhibitors by pharmacophore-based virtual high-throughput screening, J Chem Inf Model, 48(8):1693-1705, 2008.
Links: [doi:10.1021/Ci800101j] [show BibTeX] [show abstract]

[24]

J. Kirchmair, P. Markt, S. Distinto, G. Wolber, and T. Langer. Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection - What can we learn from earlier mistakes?, J Comput Aided Mol Des, 22(3-4):213-228, 2008.
Links: [doi:10.1007/S10822-007-9163-6] [show BibTeX] [show abstract]

[23]

J. Kirchmair, P. Markt, S. Distinto, D. Schuster, G. M. Spitzer, K. R. Liedl, T. Langer, and G. Wolber. The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery, J Med Chem, 51(22):7021-7040, 2008.
Links: [doi:10.1021/Jm8005977] [show BibTeX]

[22]

J. Kirchmair, S. Distinto, D. Schuster, G. Spitzer, T. Langer, and G. Wolber. Enhancing drug discovery through in silico screening: Strategies to increase true positives retrieval rates, Curr Med Chem, 15(20):2040-2053, 2008.
Links: [doi:10.2174/092986708785132843] [show BibTeX] [show abstract]

[21]

J. Kirchmair, S. Ristic, K. Eder, P. Markt, G. Wolber, C. Laggner, and T. Langer. Fast and efficient in silico 3D screening: Toward maximum computational efficiency of pharmacophore-based and shape-based approaches, J Chem Inf Model, 47(6):2182-2196, 2007.
Links: [doi:10.1021/Ci700024q] [show BibTeX] [show abstract]

[20]

G. Wolber, A. A. Dornhofer, and T. Langer. Efficient overlay of small organic molecules using 3D pharmacophores, J Comput Aided Mol Des, 20(12):773-788, 2006.
Links: [doi:10.1007/S10822-006-9078-7] [show BibTeX] [show abstract]

[19]

T. M. Steindl, D. Schuster, G. Wolber, C. Laggner, and T. Langer. High-throughput structure-based pharmacophore modelling as a basis for successful parallel virtual screening, J Comput Aided Mol Des, 20(12):703-715, 2006.
Links: [doi:10.1007/S10822-006-9066-Y] [show BibTeX] [show abstract]

[18]

J. Kirchmair, G. Wolber, C. Laggner, and T. Langer. Comparative performance assessment of the conformational model generators omega and catalyst: A large-scale survey on the retrieval of protein-bound ligand conformations, J Chem Inf Model, 46(4):1848-1861, 2006.
Links: [doi:10.1021/Ci060084g] [show BibTeX] [show abstract]

[17]

G. Wolber, and T. Langer. LigandScout: 3D pharmacophores derived from protein-bound Ligands and their use as virtual screening filters, J Chem Inf Model, 45(1):160-169, 2005.
Links: [doi:10.1021/Ci049885e] [show BibTeX] [show abstract]

[16]

J. Kirchmair, C. Laggner, G. Wolber, and T. Langer. Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms, J Chem Inf Model, 45(2):422-430, 2005.
Links: [doi:10.1021/Ci0497531] [show BibTeX] [show abstract]

[15]

T. Langer, and G. Wolber. Pharmacophore definition and 3D searches, Drug Discovery Today: Technologies, 1(3):203-207, 2004.
Links: [doi:10.1016/j.ddtec.2004.11.015] [show BibTeX] [show abstract]

[14]

T. Langer, and G. Wolber. Virtual combinatorial chemistry and in silico screening: Efficient tools for lead structure discovery?, Pure Appl Chem, 76(5):991-996, 2004.
Links: [doi:10.1351/Pac200476050991] [show BibTeX] [show abstract]

Book chapters

[13]

D. Schaller, S. Pach, M. Bermudez and G. Wolber. Exploiting water dynamics for pharmacophore screening, In: Protein-Ligand Interactions and Drug Design, F. Ballante, editor, Springer, ISBN: 1064-3745, pp. 227-238, 2021.
Links: [Publisher] [show BibTeX] [show abstract]

[12]

M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber and M. Spetea. Mechanistic understanding of peptide analogues, dalda, [Dmt1]DALDA, and KGOP01, binding to the µ opioid receptor, In: Opioids and their receptors - Present and emerging concepts in opioid drug discovery, M. Spetea and H. Schmidhammer, editors, MDPI, Basel, Switzerland, ISBN: 978-3-03650-046-1, pp. 99-110, 2020.
Links: [Publisher] [show BibTeX] [show abstract]

[11]

T. Seidel, G. Wolber and M. S. Murgueitio. Pharmacophore perception and applications, In: Applied Chemoinformatics: Achievements and Future Opportunities, J. Gasteiger and T. Engel, editors, , pp. 259-282, 2018. [show BibTeX]

[10]

G. Wolber and W. Sippl. Pharmacophore identification and pseudo-receptor modelling, In: The Practice of Medicinal Chemistry (4th edition), C. G. Wermuth and D. Rognan, editors, Elsevier Ltd, Philadelphia, PA, USA, pp. 489-507, 2015.
Links: [Publisher] [show BibTeX]

[9]

G. Wolber and J. Rollinger. Virtual screening and target fishing for natural products using 3D pharmacophores, In: Computational Chemogenomics, E. Jacoby, editor, Pan Stanford Publishing Pte Ltd, Singapore, Malaysia, ISBN: 978-981-4411-39-4, pp. 117-139, 2013.
Links: [Publisher] [show BibTeX]

[8]

J. M. Rollinger and G. Wolber. Computational approaches for the discovery of natural lead structures, In: Bioactive Compounds from Natural Sources, 2nd edition, C. Tringali, editor, CRC Press, London, United Kingdom, ISBN: 1439822298, pp. 97-132, 2011.
Links: [Publisher] [show BibTeX]

[7]

C. Laggner, G. Wolber, J. Kirchmair, S. D. and L. T.. Pharmacophore-based virtual screening in drug discovery, In: Chemoinformatics: An approach to virtual screening, A. Varnek and A. Tropsha, editors, Royal Society of Chemistry, Cambridge, United Kingdom, ISBN: 978-0-85404-144-2, pp. 76-119, 2008.
Links: [Publisher] [show BibTeX]

[6]

G. Wolber and R. Kosara. Pharmacophores from macromolecular complexes with LigandScout, In: Pharmacophores and pharmacophore searches, T. Langer and R. Hofmann, editors, Wiley-VCH, Weinheim, Germany, ISBN: 3-527-31250-1, pp. 131-148, 2006.
Links: [Publisher] [show BibTeX]

[5]

G. Wolber, M. Biely and T. Langer. De novo drug design using randomized virtual chemistry and property filtering: a heuristic approach, In: QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki Sener and I. Yalcin, editors, Computer Aided Drug Design & Development Society, Ankara, Turkey, ISBN: 975-00782-0-9, pp. , 2006. [show BibTeX]

[4]

T. Langer and G. Wolber. Extracting pharmacophores from bio-active molecules, In: Virtual ADMET assessment in target Selection and maturation, B. Testa and L. Turski, editors, IOS Press, Amsterdam, Netherlands, ISBN: 978-1-58603-703-1, pp. 133-150, 2006. [show BibTeX]

[3]

A. A. Dornhofer, M. Biely, G. Wolber and T. Langer. A novel 2D depiction method using breadth-first ordering and an adapted 2D force field, In: QSAR and Molecular Modelling in Rational Design of Bioactive Molecules, E. Aki Sener and I. Yalcin, editors, Computer Aided Drug Design & Development Society, Ankara, Turkey, ISBN: 975-00782-0-9, pp. 421ff., 2006. [show BibTeX]

[2]

G. Wolber. Structure-based Pharmacophores From Protein-Bound Ligands (German: Strukturbasierte Pharmacophore aus proteingebundenen Liganden), In: Lecture notes in informatics (LNI) D-5, D. Wagner, editor, Bonner Koellen Verlag, Bonn-Buschdorf, Germany, ISBN: 3-88579-409-8, pp. 209-218, 2004. [show BibTeX]

[1]

T. Langer and G. Wolber. CombiGen: A novel software package for the rapid generation of virtual combinatorial libraries, In: Rational Approaches to Drug Design, H. Höltje and W. Sippl, editors, Prous Science, Barcelona, Spain, ISBN: 84-8124-176-8, pp. 390-399, 2001. [show BibTeX]

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