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Johannes Kirchmair
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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
4412015
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
4262008
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
3362011
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
3032012
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
2192009
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
1832006
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
1772012
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
1652017
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
1452005
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
1422007
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
1312019
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
1312010
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
1182008
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
1102012
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
1072018
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
1002017
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
1002008
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
1002008
Cheminformatics in natural product‐based drug discovery
Y Chen, J Kirchmair
Molecular Informatics 39 (12), 2000171, 2020
962020
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
862007
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