Gregory A. Landrum
ETH Zurich(CH)
Publications by Year
Research Areas
Computational Drug Discovery Methods, Machine Learning in Materials Science, Inorganic Chemistry and Materials, Scientific Computing and Data Management, Protein Structure and Dynamics
Most-Cited Works
- → The ChEMBL Database in 2023: a drug discovery platform spanning multiple bioactivity data types and time periods(2023)1,035 cited
- → Better Informed Distance Geometry: Using What We Know To Improve Conformation Generation(2015)710 cited
- → An open source chemical structure curation pipeline using RDKit(2020)636 cited
- → Big Data from Pharmaceutical Patents: A Computational Analysis of Medicinal Chemists’ Bread and Butter(2016)437 cited
- → Open-source platform to benchmark fingerprints for ligand-based virtual screening(2013)384 cited
- → Bringing the MMFF force field to the RDKit: implementation and validation(2014)258 cited
- → Similarity maps - a visualization strategy for molecular fingerprints and machine-learning methods(2013)245 cited
- → The Orbital Origins of Magnetism: From Atoms to Molecules to Ferromagnetic Alloys(2000)241 cited
- → What’s What: The (Nearly) Definitive Guide to Reaction Role Assignment(2016)231 cited
- → Improving Conformer Generation for Small Rings and Macrocycles Based on Distance Geometry and Experimental Torsional-Angle Preferences(2020)228 cited