| Predicting drug metabolism: experiment and/or computation? J Kirchmair, AH Göller, D Lang, J Kunze, B Testa, ID Wilson, RC Glen, ... Nature reviews Drug discovery 14 (6), 387-404, 2015 | 516 | 2015 |
| Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—what can we learn from earlier mistakes? J Kirchmair, P Markt, S Distinto, G Wolber, T Langer Journal of computer-aided molecular design 22, 213-228, 2008 | 456 | 2008 |
| From in silico target prediction to multi-target drug design: Current databases, methods and applications A Koutsoukas, B Simms, J Kirchmair, PJ Bond, AV Whitmore, S Zimmer, ... Journal of proteomics 74 (12), 2554-2574, 2011 | 369 | 2011 |
| Computational prediction of metabolism: sites, products, SAR, P450 enzyme dynamics, and mechanisms J Kirchmair, MJ Williamson, JD Tyzack, L Tan, PJ Bond, A Bender, ... Journal of chemical information and modeling 52 (3), 617-648, 2012 | 318 | 2012 |
| How to optimize shape-based virtual screening: choosing the right query and including chemical information J Kirchmair, S Distinto, P Markt, D Schuster, GM Spitzer, KR Liedl, ... Journal of chemical information and modeling 49 (3), 678-692, 2009 | 228 | 2009 |
| Comparative performance assessment of the conformational model generators omega and catalyst: a large-scale survey on the retrieval of protein-bound ligand conformations J Kirchmair, G Wolber, C Laggner, T Langer Journal of chemical information and modeling 46 (4), 1848-1861, 2006 | 195 | 2006 |
| Influenza neuraminidase: a druggable target for natural products U Grienke, M Schmidtke, S von Grafenstein, J Kirchmair, KR Liedl, ... Natural product reports 29 (1), 11-36, 2012 | 183 | 2012 |
| Data resources for the computer-guided discovery of bioactive natural products Y Chen, C de Bruyn Kops, J Kirchmair Journal of chemical information and modeling 57 (9), 2099-2111, 2017 | 177 | 2017 |
| Computational methods and tools to predict cytochrome P450 metabolism for drug discovery JD Tyzack, J Kirchmair Chemical biology & drug design 93 (4), 377-386, 2019 | 168 | 2019 |
| CAESAR: a new conformer generation algorithm based on recursive buildup and local rotational symmetry consideration J Li, T Ehlers, J Sutter, S Varma-O'Brien, J Kirchmair Journal of chemical information and modeling 47 (5), 1923-1932, 2007 | 151 | 2007 |
| Comparative analysis of protein-bound ligand conformations with respect to catalyst's conformational space subsampling algorithms J Kirchmair, C Laggner, G Wolber, T Langer Journal of chemical information and modeling 45 (2), 422-430, 2005 | 150 | 2005 |
| Antiviral Potential and Molecular Insight into Neuraminidase Inhibiting Diarylheptanoids from Alpinia katsumadai U Grienke, M Schmidtke, J Kirchmair, K Pfarr, P Wutzler, R Dürrwald, ... Journal of Medicinal Chemistry 53 (2), 778-786, 2010 | 139 | 2010 |
| Cheminformatics in natural product‐based drug discovery Y Chen, J Kirchmair Molecular Informatics 39 (12), 2000171, 2020 | 132 | 2020 |
| The Protein Data Bank (PDB), its related services and software tools as key components for in silico guided drug discovery J Kirchmair, P Markt, S Distinto, D Schuster, GM Spitzer, KR Liedl, ... Journal of medicinal chemistry 51 (22), 7021-7040, 2008 | 127 | 2008 |
| Characterization of the chemical space of known and readily obtainable natural products Y Chen, M Garcia de Lomana, NO Friedrich, J Kirchmair Journal of chemical information and modeling 58 (8), 1518-1532, 2018 | 123 | 2018 |
| Benchmarking commercial conformer ensemble generators NO Friedrich, C de Bruyn Kops, F Flachsenberg, K Sommer, M Rarey, ... Journal of chemical information and modeling 57 (11), 2719-2728, 2017 | 121 | 2017 |
| GLORYx: prediction of the metabolites resulting from phase 1 and phase 2 biotransformations of xenobiotics C de Bruyn Kops, M Šícho, A Mazzolari, J Kirchmair Chemical research in toxicology 34 (2), 286-299, 2020 | 111 | 2020 |
| The challenges involved in modeling toxicity data in silico: a review MP Gleeson, S Modi, A Bender, R L. Marchese Robinson, J Kirchmair, ... Current pharmaceutical design 18 (9), 1266-1291, 2012 | 109 | 2012 |
| Structure-based virtual screening for the discovery of natural inhibitors for human rhinovirus coat protein JM Rollinger, TM Steindl, D Schuster, J Kirchmair, K Anrain, EP Ellmerer, ... Journal of medicinal chemistry 51 (4), 842-851, 2008 | 109 | 2008 |
| Enhancing drug discovery through in silico screening: strategies to increase true positives retrieval rates J Kirchmair, S Distinto, D Schuster, G Spitzer, T Langer, G Wolber Current medicinal chemistry 15 (20), 2040-2053, 2008 | 101 | 2008 |
Gerhard WolberProfessor for Pharmaceutical ChemistryBestätigte E-Mail-Adresse bei fu-berlin.de