Johannes Kirchmair
Orcid: 0000-0003-2667-5877
According to our database1,
Johannes Kirchmair
authored at least 34 papers
between 2005 and 2024.
Collaborative distances:
Collaborative distances:
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Bibliography
2024
J. Chem. Inf. Model., 2024
2023
DNN-PP: A novel Deep Neural Network approach and its applicability in drug-related property prediction.
Expert Syst. Appl., March, 2023
2021
ChemBioSim: Enhancing Conformal Prediction of In Vivo Toxicity by Use of Predicted Bioactivities.
J. Chem. Inf. Model., 2021
Computational Applications in Secondary Metabolite Discovery (CAiSMD): an online workshop.
J. Cheminformatics, 2021
2020
Scope of 3D Shape-Based Approaches in Predicting the Macromolecular Targets of Structurally Complex Small Molecules Including Natural Products and Macrocyclic Ligands.
J. Chem. Inf. Model., 2020
Bioinform., 2020
2019
J. Chem. Inf. Model., 2019
FAME 3: Predicting the Sites of Metabolism in Synthetic Compounds and Natural Products for Phase 1 and Phase 2 Metabolic Enzymes.
J. Chem. Inf. Model., 2019
J. Chem. Inf. Model., 2019
2018
Characterization of the Chemical Space of Known and Readily Obtainable Natural Products.
J. Chem. Inf. Model., 2018
2017
J. Chem. Inf. Model., November, 2017
J. Chem. Inf. Model., September, 2017
FAME 2: Simple and Effective Machine Learning Model of Cytochrome P450 Regioselectivity.
J. Chem. Inf. Model., August, 2017
High-Quality Dataset of Protein-Bound Ligand Conformations and Its Application to Benchmarking Conformer Ensemble Generators.
J. Chem. Inf. Model., 2017
2014
Cytochrome P450 site of metabolism prediction from 2D topological fingerprints using GPU accelerated probabilistic classifiers.
J. Cheminformatics, 2014
2013
FAst MEtabolizer (FAME): A Rapid and Accurate Predictor of Sites of Metabolism in Multiple Species by Endogenous Enzymes.
J. Chem. Inf. Model., 2013
J. Chem. Inf. Model., 2013
Quantifying the shifts in physicochemical property space introduced by the metabolism of small organic molecules.
J. Cheminformatics, 2013
2012
Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms.
J. Chem. Inf. Model., 2012
2010
One Concept, Three Implementations of 3D Pharmacophore-Based Virtual Screening: Distinct Coverage of Chemical Search Space.
J. Chem. Inf. Model., 2010
2009
J. Chem. Inf. Model., 2009
Hydrogen-Bonding Patterns of Minor Groove-Binder-DNA Complexes Reveal Criteria for Discovery of New Scaffolds.
J. Chem. Inf. Model., 2009
How To Optimize Shape-Based Virtual Screening: Choosing the Right Query and Including Chemical Information.
J. Chem. Inf. Model., 2009
2008
Discovery of Novel Cathepsin S Inhibitors by Pharmacophore-Based Virtual High-Throughput Screening.
J. Chem. Inf. Model., 2008
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., 2008
2007
CAESAR: A New Conformer Generation Algorithm Based on Recursive Buildup and Local Rotational Symmetry Consideration.
J. Chem. Inf. Model., 2007
Fast and Efficient in Silico 3D Screening: Toward Maximum Computational Efficiency of Pharmacophore-Based and Shape-Based Approaches.
J. Chem. Inf. Model., 2007
J. Comput. Aided Mol. Des., 2007
2006
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., 2006
2005
Comparative Analysis of Protein-Bound Ligand Conformations with Respect to Catalyst's Conformational Space Subsampling Algorithms.
J. Chem. Inf. Model., 2005