Johannes Kirchmair

University of Vienna — Austria

Computer Science · Physical Sciences

47h-index7.1kcitations239works2.12yr avg
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Research Topics

Computational Drug Discovery Methods(125), Metabolomics and Mass Spectrometry Studies(33), Protein Structure and Dynamics(24), Machine Learning in Materials Science(24), Microbial Natural Products and Biosynthesis(23)

Publications238 total

Uncertainty-Aware Mixture Models of First Significant Digit Frequencies Detect Irregularities in Scientific Data
2026Open Access
Uncertainty-Aware Mixture Models of First Significant Digit Frequencies Detect Irregularities in Scientific Data
2026Open Access
FAME3R: an efficient, practical and reliable open-source tool for predicting phase 1 and phase 2 sites of metabolism
Journal of Cheminformatics·2026Open Access
NEAT: Neighborhood-Guided, Efficient, Autoregressive Set Transformer for 3D Molecular Generation
arXiv (Cornell University)·2025Open Access
Targeting ligand binding sites in <i>Plasmodium falciparum</i> NCR1 enables antimalarial drug discovery
2025
Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data
Chemical Research in Toxicology·2025Open Access
Trialblazer: A chemistry-focused predictor of toxicity risks in late-stage drug development
European Journal of Medicinal Chemistry·2025Open Access
Metabolite Identification Data in Drug Discovery, Part 2: Site-of-Metabolism Annotation, Analysis, and Exploration for Machine Learning
Molecular Pharmaceutics·2025· 1 citedOpen Access
Identification of a novel PDE4 inhibitor inspired by leoligin-derived lignans
European Journal of Medicinal Chemistry·2025Open Access
FAME 3R: A Fast, Compact, Flexible, and Practical Re-Design of the FAME 3 Model for Predicting Sites of Metabolism
2025· 1 citedOpen Access
A Scalable Microservices Platform for Deploying Machine Learning Models in Drug Discovery and Beyond
2025· 1 citedOpen Access
Evaluating Machine Learning Models for Molecular Property Prediction: Performance and Robustness on Out-of-Distribution Data
Journal of Chemical Information and Modeling·2025· 4 citedOpen Access
Cytotoxic, Antibacterial, and in Silico Pks13 Inhibitory Properties of Indole‐Coupled Dihydrobenzo[c]phenanthridines
ChemMedChem·2025
Site-of-Metabolism Prediction with Aleatoric and Epistemic Uncertainty Quantification
Journal of Chemical Information and Modeling·2025· 2 citedOpen Access
Relating model performance to embedding distributions in molecular machine learning
2025Open Access
Identification of New Lupane-Type Triterpenoids as Inverse Agonists of RAR-Related Orphan Receptor Gamma (RORγ)
Journal of Natural Products·2025Open Access
Identification of New Lupane-type Triterpenoids as Inverse Agonists of RAR-related Orphan Receptor Gamma (RORγ)
2025Open Access
Trialblazer: A Chemistry-Focused Predictor of Toxicity Risks in Late-Stage Drug Development
2025Open Access
Automated Annotation of Sites of Metabolism from Biotransformation Data
Journal of Chemical Information and Modeling·2025· 1 citedOpen Access
Comparative Chemical Space Analysis of Pesticides and Substances with Genotoxicity Data
2025Open Access
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Frequent Co-authors

Gerhard Wolber(15), Thierry Langer(11), Patrick Markt(10), Ya Chen(10), Simona Distinto(9), Christina de Bruyn Kops(9), Daniela Schuster(8), Martin Šícho(8), Conrad Stork(8), Klaus R. Liedl(7), Judith M. Rollinger(7), Gudrun M. Spitzer(6), Michaela Schmidtke(6), Christian Laggner(6), Robert C. Glen(5), Ulrike Grienke(5), Nils‐Ole Friedrich(5), Daniel Svozil(4), Jonathan D. Tyzack(3), Andreas Bender(3)