Andrew R. Leach

Research Statement

AI generated · 6d ago

Andrew R. Leach's indexed work centers on computational drug discovery, cheminformatics, and the infrastructure that makes bioactivity data reusable. As senior author he helped shape the ChEMBL database's transition to direct bioassay deposition and its later expansion into a drug discovery platform spanning multiple bioactivity data types and time periods, resources whose citation counts reflect their role as community standards. Earlier first-author contributions include molecular modelling principles and applications and three-dimensional pharmacophore methods in drug discovery, alongside work on ligand docking to proteins with discrete side-chain flexibility. Beyond these, his middle-author contributions include a genetic algorithm for flexible docking and an analysis of drug candidate attrition across four major pharmaceutical companies, the latter reflecting industry-facing questions about why compounds fail. He also contributed to the global phosphorylation landscape of SARS-CoV-2 infection, connecting his methods to pandemic-era biology. Publicly indexed outputs list no software, datasets, patents, or grants beyond publications, though the ChEMBL curation work itself implies tooling. Collaborators such as Anna Gaulton and A. Patrícia Bento appear on the ChEMBL efforts. The through-line is a shift from molecular modelling methods toward open data infrastructure for drug discovery.

Most Cited Works

Development and validation of a genetic algorithm for flexible docking 1 1Edited by F. E. Cohen

G Jones, P Willett, R C Glen, A R Leach, R Taylor

Journal of Molecular Biology1997

6,761Citations

ChEMBL: towards direct deposition of bioassay data

David Mendez, Anna Gaulton, A Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Félix, María Paula Magariños, Juan F Mosquera, Prudence Mutowo, Michal Nowotka, María Gordillo-Marañón, Fiona Hunter

Research Areas

Computational Drug Discovery MethodsProtein Structure and DynamicsBiomedical Text Mining and OntologiesChemical Synthesis and AnalysisMachine Learning in Materials Science

Affiliations & Education

Education

1987–2001
University of Oxford(GB)
D.Phil. Chemistry
1982–1986
University of Oxford(GB)
M.A. Chemistry

Employment

2024–present· now
LifeArc(GB)
Head of Data Sciences

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Sources