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List of works by Andrew Leach

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Development and validation of a genetic algorithm for flexible docking

scientific article (publication date: 4 April 1997)
The ChEMBL database in 2017

scientific article
Prediction of protein-ligand interactions. Docking and scoring: successes and gaps

scientific article published on October 2006
An analysis of the attrition of drug candidates from four major pharmaceutical companies

scientific article
ChEMBL: towards direct deposition of bioassay data

article by David Mendez et al published 6 November 2018 in Nucleic Acids Research
Ligand docking to proteins with discrete side-chain flexibility

scientific article published in January 1994
Three-dimensional pharmacophore methods in drug discovery

scientific article published on January 2010
Ligand solvation in molecular docking

scientific article published in January 1999
The Global Phosphorylation Landscape of SARS-CoV-2 Infection

scientific article published on 28 June 2020
Unexplored therapeutic opportunities in the human genome.

scientific article published on 23 February 2018
Molecular complexity and fragment-based drug discovery: ten years on.

scientific article
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP.

scientific article published in August 2002
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery

Fragment screening: an introduction

scientific article published on 01 September 2006
Current methods for site-directed structure generation.

scientific article published on August 1994
Prediction of biological activity for high-throughput screening using binary kernel discrimination

scientific article published in September 2001
Binding constants of neuraminidase inhibitors: An investigation of the linear interaction energy method

scientific article published in December 1999
Automated molecular design: a new fragment-joining algorithm

scientific article published in June 1994
An Introduction To Chemoinformatics

scientific article published in 2007
Analysis and optimization of structure-based virtual screening protocols. (3). New methods and old problems in scoring function design.

scientific article published on September 2003
A comparison of field-based similarity searching methods: CatShape, FBSS, and ROCS.

scientific article published on 20 March 2008
Automated conformational analysis and structure generation: algorithms for molecular perception

scientific article published in August 1990
Drug Target Commons: A Community Effort to Build a Consensus Knowledge Base for Drug-Target Interactions

scientific article
An investigation into the construction of molecular models by the template joining method

scientific article published on 01 July 1988
Drug mechanism-of-action discovery through the integration of pharmacological and CRISPR screens

scientific article published on 01 July 2020
PLUMS: a program for the rapid optimization of focused libraries.

scientific article
Enantioselective N-oxygenation of chlorpheniramine by the flavin-containing monooxygenase from hog liver

scientific article published in April 1992
Design and synthesis of orally active pyrrolidin-2-one-based factor Xa inhibitors

article
Unexplored therapeutic opportunities in the human genome

scientific article published on 23 March 2018
Using ChEMBL web services for building applications and data processing workflows relevant to drug discovery.

scientific article
Computer-aided molecular design under the SWOTlight

scientific article published on 15 December 2011
Automated conformational analysis: algorithms for the efficient construction of low-energy conformations

scientific article published in September 1990
An open source chemical structure curation pipeline using RDKit

scientific article published in September 2020
Reply to “Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery”

A large-scale dataset of in vivo pharmacology assay results

scientific article
The aggregation behaviour of two structurally isomeric glycolipids

scientific article published on 01 October 1994
Structure-based selection of building blocks for array synthesis via the World-Wide Web

scientific article published on June 1, 1997
MAIP: a web service for predicting blood-stage malaria inhibitors

scientific article published on 22 February 2021
Actionable druggable genome-wide Mendelian randomization identifies repurposing opportunities for COVID-19

scientific article
Cheminformatics and computational chemistry in lead optimisation

Reprint of: Characterising hepatic mitochondrial function as a model for systemic toxicity: A commentary

scientific article published on November 8, 2012
An Open Source Chemical Structure Curation Pipeline using RDKit

Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design

scientific article published on 02 April 2020
A data science roadmap for open science organizations engaged in early-stage drug discovery

scientific article published on 5 July 2024
ChEBI: re-engineered for a sustainable future

scientific article published on 28 November 2025
Influence of HLA Class II Polymorphism on Predicted Cellular Immunity Against SARS-CoV-2 at the Population and Individual Level

scientific article published on 19 July 2021
SAR Knowledge Bases in Drug Discovery

An Open Source Chemical Structure Curation Pipeline using RDKit

scientific article published on 16 June 2020
Constitutional, configurational and conformational analysis of transition metal coordination complexes

scientific article published in April 1993
CACHE (Critical Assessment of Computational Hit-finding Experiments): A public–private partnership benchmarking initiative to enable the development of computational methods for hit-finding

scientific article published on 15 February 2022

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