Johannes Kirchmair

How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information

Johannes Kirchmair, Simona Distinto, Patrick Markt et al. · Journal of Chemical Information and Modeling · 2009 · 195 citations

Engineering, Hit Identification, Shape Analysis +23

Comparative Performance Assessment of the Conformational Model Generators Omega and Catalyst:  A Large-Scale Survey on the Retrieval of Protein-Bound Ligand Conformations

Johannes Kirchmair, Gerhard Wolber, Christian Laggner et al. · Journal of Chemical Information and Modeling · 2006 · 151 citations

Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms

Johannes Kirchmair, Christian Laggner, Gerhard Wolber et al. · Journal of Chemical Information and Modeling · 2005 · 131 citations

Benchmarking Commercial Conformer Ensemble Generators

Nils‐Ole Friedrich, Christina de Bruyn Kops, Florian Flachsenberg et al. · Journal of Chemical Information and Modeling · 2017 · 131 citations

GLORYx: Prediction of the Metabolites Resulting from Phase 1 and Phase 2 Biotransformations of Xenobiotics

Christina de Bruyn Kops, Martin Šícho, Angelica Mazzolari et al. · Chemical Research in Toxicology · 2020 · 131 citations · Full text

Engineering, Metabolomic Profiling, Secondary Metabolite +23