Science and Publications

Besides method development (our latest development is the phamacophore modeling and screening platform LigandScout) we try to keep our minds as open as possible and use all kinds of modeling tools and applications to discover novel drug candidates. The most work-intense, but also most important part of our research consists of testing and extensively applying available methods and to provide "best practice guidelines" and performance analysis on how well different approaches work on real-world modeling scenarios.

For full-text access and more metadata on our publications, please check Google Scholar, Publons, Orcid, Loop, ResearchGate or the lab publication list at the Institute of Pharmacy, FU Berlin.

Peer-reviewed journal articles

  1. 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, :114787, 2022.
    Links: [doi:10.1016/j.ejmech.2022.114787]
  2. 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]
  3. 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]
  4. 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]
  5. 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]
  6. 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]
  7. 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]
  8. 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]
  9. 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.
  10. 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]
  11. 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, :, 2022.
    Links: [doi:10.1007/s12010-022-04184-0]
  12. 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:https://.org/10.1016/j.ejmech.2021.113809]
  13. 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]
  14. 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]
  15. 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]
  16. 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]
  17. 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]
  18. 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]
  19. 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]
  20. 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]
  21. 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]
  22. 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.
  23. 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]
  24. 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]
  25. 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]
  26. 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]
  27. M. Dumitrascuta, M. Bermudez, S. Ballet, G. Wolber, and M. Spetea. Mechanistic Understanding of Peptide Analogues, DALDA, [Dmt(1)]DALDA, and KGOP01, Binding to the Mu Opioid Receptor, Molecules, 25(9):2087, 2020.
    Links: [doi:10.3390/molecules25092087]
  28. 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 mu/delta Opioid Receptor Agonists, Scientific Reports, 10(1):5653, 2020.
    Links: [doi:10.1038/s41598-020-62530-w]
  29. 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]
  30. 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]
  31. 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]
  32. 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]
  33. 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]
  34. 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]
  35. 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]
  36. 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]
  37. 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]
  38. 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]
  39. 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]
  40. 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.
    Links: [doi:10.1021/acs.jmedchem.8b01822]
  41. 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.
    Links: [doi:10.1016/j.bioorg.2019.103187]
  42. 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.
    Links: [doi:10.1016/j.drudis.2019.02.010]
  43. 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]
  44. 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 Inform, 38(5):1800141, 2019.
    Links: [doi:10.1002/minf.201800141]
  45. 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 Med Chem, 11(12):1387-1401, 2019.
    Links: [doi:10.4155/fmc-2018-0597]
  46. 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]
  47. 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]
  48. 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]
  49. 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]
  50. 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]
  51. 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), The Journal of Steroid Biochemistry and Molecular Biology, 194:105446, 2019.
    Links: [doi:10.1016/j.jsbmb.2019.105446]
  52. 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]
  53. 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, The Journal of Steroid Biochemistry and Molecular Biology, 189:81-86, 2019.
    Links: [doi:10.1016/j.jsbmb.2019.02.014]
  54. 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.
    Links: [doi:10.1016/j.bcp.2018.04.018]
  55. 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.
    Links: [doi:10.1016/j.toxlet.2018.04.026]
  56. 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.
    Links: [doi:10.1016/j.jinorgbio.2018.02.020]
  57. 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.
    Links: [doi:10.1016/j.bmcl.2018.10.024]
  58. 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.
    Links: [doi:10.1016/j.bmcl.2017.12.053]
  59. 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.
    Links: [doi:10.1016/j.ejmech.2018.05.032]
  60. 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.
    Links: [doi:10.1021/acs.jmedchem.7b01440]
  61. 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.
    Links: [doi:10.1007/s00204-017-2129-0]
  62. 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.
    Links: [doi:10.1002/1873-3468.13072]
  63. 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.
    Links: [doi:10.1186/s13065-017-0321-1]
  64. 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.
    Links: [doi:10.1021/acschembio.7b00275]
  65. 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.
    Links: [doi:10.1038/s41598-017-13366-4]
  66. 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.
    Links: [doi:10.1016/j.bbagen.2017.07.011]
  67. 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.
    Links: [doi:10.1016/]
  68. 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.
    Links: [doi:10.1016/j.ejmech.2016.10.063]
  69. 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.
    Links: [doi:10.1038/nrd.2017.177]
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  136. 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.
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  137. 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.
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  138. 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.
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  139. 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.
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  140. M. Enthammer, G. Wolber, H. Stuppner, M. Deutsch, and J. Troppmair. Targeting the BAG-1/Hsp70 axis to inhibit tumor growth, Febs J, 277:176-176, 2010.
  141. N. Fakhrudin, A. Ladurner, A. Atanasov, E. Heiss, L. Baumgartner, P. Markt, D. Schuster, E. Ellmerer, G. Wolber, J. Rollinger, H. Stuppner, and V. Dirsch. Discovery and mechanistic characterization of neolignans as PPAR-gamma agonists, Febs J, 277:68-69, 2010.
  142. 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.
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  143. M. Goebel, G. Wolber, P. Markt, B. Staels, T. Unger, U. Kintscher, and R. Gust. Characterization of new PPAR gamma agonists: Benzimidazole derivatives-importance of positions 5 and 6, and computational studies on the binding mode, Bioorg Med Chem, 18(16):5885-5895, 2010.
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  144. 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.
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  145. 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.
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  146. P. Pfisterer, Z. Nikolovska-Coleska, L. Schyschka, D. Schuster, A. Rudy, G. Wolber, A. Vollmar, J. Rollinger, and H. Stuppner. Acylated flavonol monorhamnosides from Eriobotrya japonica as XIAP BIR3 inhibitors revealed by in silica and HPLC-SPE-NMR techniques, Planta Med, 76(12):1344-1345, 2010.
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  147. 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.
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  148. J. Rollinger, D. Kratschmar, D. Schuster, P. Pfisterer, S. Brandstotter, H. Stuppner, G. Wolber, and A. Odermatt. In silico access for the discovery of 11 beta-HSD 1 inhibiting triterpenes from Eriobotrya japonica, Planta Med, 76(12):1181-1181, 2010.
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  149. 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. 11 beta-Hydroxysteroid dehydrogenase 1 inhibiting constituents from Eriobotrya japonica revealed by bioactivity-guided isolation and computational approaches, Bioorg Med Chem, 18(4):1507-1515, 2010.
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  150. 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.
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  151. 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 Exploring Natural Product Space for Acetylcholinesterase Inhibitors, Combinatorial Chemistry & High Throughput Screening, 13(1):54-66, 2010.
  152. 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.
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  153. 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.
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  154. D. Schuster, and G. Wolber. Identification of bioactive natural products by pharmacophore-based virtual screening, Curr Pharm Design, 16(15):1666-1681, 2010.
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  155. D. Schuster, and G. Wolber. Pharmacophore-guided elucidation of the active principle from natural compounds, Planta Med, 76(12):1179-1179, 2010.
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  156. 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.
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  157. 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.
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  158. 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.
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  159. B. Waltenberger, D. Schuster, S. Paramapojn, W. Gritsanapan, G. Wolber, J. Rollinger, and H. Stuppner. In silico strategy for the identification of cyclooxygenase inhibitors from the Thai medicinal mixture Prasaplai, Planta Med, 76(12):1173-1173, 2010.
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  160. G. Wolber. 3D pharmacophore elucidation and virtual screening, Drug Discovery Today: Technologies, 7(4):e203-e204, 2010.
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  161. D. Classen-Houben, D. Schuster, T. Da Cunha, A. Odermatt, G. Wolber, U. Jordis, and B. Kueenburg. Selective inhibition of 11 beta-hydroxysteroid dehydrogenase 1 by 18 alpha-glycyrrhetinic acid but not 18 beta-glycyrrhetinic acid, J Steroid Biochem, 113(3-5):248-252, 2009.
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  162. 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.
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  163. 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.
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  164. 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.
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  165. 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.
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  166. 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.
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  167. 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.
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  168. 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.
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  169. 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.
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  170. 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.
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  171. 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.
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  172. D. Schuster, L. G. Nashev, J. Kirchmair, C. Laggner, G. Wolber, T. Langer, and A. Odermatt. Discovery of nonsteroidal 17 beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries, J Med Chem, 51(14):4188-4199, 2008.
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  173. 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.
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  174. 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.
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  175. 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.
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  176. 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.
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  177. 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.
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  178. 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.
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  179. G. Wolber, and T. Langer. LigandScout: 3-d pharmacophores derived from protein-bound Ligands and their use as virtual screening filters, J Chem Inf Model, 45(1):160-169, 2005.
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  180. T. Langer, and G. Wolber. Pharmacophore definition and 3D searches, Drug Discovery Today: Technologies, 1(3):203-207, 2004.
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  181. 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.
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  182. 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, :, .
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