Gregory A. Landrum

ETH Zurich — Switzerland

Computer Science · Physical Sciences

34h-index7.0kcitations103works9.92yr avg
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Research Topics

Computational Drug Discovery Methods(45), Machine Learning in Materials Science(26), Inorganic Chemistry and Materials(13), Rare-earth and actinide compounds(9), Analytical Chemistry and Chromatography(9)

Publications103 total

Torsion Angular Bin Strings: Algorithmic Update and Additional Validation
2026Open Access
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Torsional-Angle Distributions across Different Environments
Journal of Chemical Information and Modeling·2025Open Access
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Angle Distributions Across Different Environments
Repository for Publications and Research Data (ETH Zurich)·2025Open Access
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Angle Distributions Across Different Environments
2025Open Access
Unraveling Torsional Preferences: Comparative Analysis of Torsion Motif Angle Distributions Across Different Environments
2025Open Access
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network-Based Implicit Solvent Model
Journal of the American Chemical Society·2025· 3 citedOpen Access
Rapid Access to Small Molecule Conformational Ensembles in Organic Solvents Enabled by Graph Neural Network Based Implicit Solvent Model
2024Open Access
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
Journal of Chemical Information and Modeling·2024· 8 citedOpen Access
Understanding and Quantifying Molecular Flexibility: Torsion Angular Bin Strings
2024Open Access
DASH properties: Estimating atomic and molecular properties from a dynamic attention-based substructure hierarchy
The Journal of Chemical Physics·2024· 2 citedOpen Access
lwreg: A Lightweight System for Chemical Registration and Data Storage
Journal of Chemical Information and Modeling·2024· 2 citedOpen Access
lwreg: A Lightweight System for Chemical Registration and Data Storage
2024Open Access
DASH Properties: Estimating Atomic and Molecular Properties from a Dynamic Attention-Based Substructure Hierarchy
2024Open Access
Combining IC <sub>50</sub> or <i>K</i> <sub> <i>i</i> </sub> Values from Different Sources Is a Source of Significant Noise
Journal of Chemical Information and Modeling·2024· 120 citedOpen Access
Combining IC50 or Ki Values From Different Sources is a Source of Significant Noise
2024· 13 citedOpen Access
SIMPD: an algorithm for generating simulated time splits for validating machine learning approaches
Journal of Cheminformatics·2023· 22 citedOpen Access
The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods
Nucleic Acids Research·2023· 982 citedOpen Access
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment
Journal of Chemical Information and Modeling·2023· 13 citedOpen Access
SIMPD: an Algorithm for Generating Simulated Time Splits for Validating Machine Learning Approaches
2023· 2 citedOpen Access
DASH: Dynamic Attention-Based Substructure Hierarchy for Partial Charge Assignment
arXiv (Cornell University)·2023· 2 citedOpen Access
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Frequent Co-authors

Sereina Riniker(10), Nikolaus Stiefl(8), Richard Dronskowski(8), Nadine Schneider(7), Roald Hoffmann(7), Julie E. Penzotti(4), Santosh Putta(4), Eloy Félix(3), Marleen De Veij(3), Anna Gaulton(3), A. Patrícia Bento(3), Andrew R. Leach(3), Roger A. Sayle(3), Anna Vulpetti(3), Anne Hersey(2), Francis Atkinson(2), Louisa J. Bellis(2), Daniel M. Lowe(2), Paolo Tosco(2), Shuzhe Wang(2)