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Johannes Kirchmair
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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 (3), 213-228, 2008
3762008
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
3482015
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
3052011
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
2842012
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
2132009
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
1762006
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
1512012
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
1432017
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
1382005
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
1312007
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
1222010
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
1092008
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
1012012
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
982008
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
932008
Fast and efficient in silico 3D screening: toward maximum computational efficiency of pharmacophore-based and shape-based approaches
J Kirchmair, S Ristic, K Eder, P Markt, G Wolber, C Laggner, T Langer
Journal of chemical information and modeling 47 (6), 2182-2196, 2007
842007
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
832019
Discovery of novel PPAR ligands by a virtual screening approach based on pharmacophore modeling, 3D shape, and electrostatic similarity screening
P Markt, RK Petersen, EN Flindt, K Kristiansen, J Kirchmair, G Spitzer, ...
Journal of medicinal chemistry 51 (20), 6303-6317, 2008
802008
Novel pharmacological chaperones that correct phenylketonuria in mice
S Santos-Sierra, J Kirchmair, AM Perna, D Reiß, K Kemter, W Röschinger, ...
Human molecular genetics 21 (8), 1877-1887, 2012
792012
Pharmacophore modeling and parallel screening for PPAR ligands
P Markt, D Schuster, J Kirchmair, C Laggner, T Langer
Journal of computer-aided molecular design 21 (10), 575-590, 2007
792007
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