Andrew R. Leach

According to our database, Andrew R. Leach authored at least 29 papers between 1987 and 2021.

Collaborative distances:

• Dijkstra number of five.
• Erdős number of four.

2021

MAIP: a web service for predicting blood-stage malaria inhibitors.

Nicolas Bosc, Eloy Felix, Ricardo Arcila, David Mendez, Martin R. Saunders, Darren V. S. Green, Jason Ochoada, Anang A. Shelat, Eric J. Martin, Preeti Iyer, Ola Engkvist, Andreas Verras, James Duffy, Jeremy N. Burrows, J. Mark F. Gardner, Andrew R. Leach

J. Cheminformatics, 2021

2020

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

Peter R. Curran, Chris J. Radoux, Mihaela D. Smilova, Richard A. Sykes, Alicia P. Higueruelo, Anthony R. Bradley, Brian D. Marsden, David R. Spring, Tom L. Blundell, Andrew R. Leach, William R. Pitt, Jason C. Cole

J. Chem. Inf. Model., 2020

An open source chemical structure curation pipeline using RDKit.

A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach

J. Cheminformatics, 2020

2019

ChEMBL: towards direct deposition of bioassay data.

David Mendez, Anna Gaulton, A. Patrícia Bento, Jon Chambers, Marleen De Veij, Eloy Felix, María P. Magariños, Juan F. Mosquera, Prudence Mutowo-Meullenet, Michal Nowotka, María Gordillo-Marañón, Fiona M. I. Hunter, Laura Junco, Grace Mugumbate, Milagros Rodríguez-López, Francis Atkinson, Nicolas Bosc, Chris J. Radoux, Aldo Segura-Cabrera, Anne Hersey, Andrew R. Leach

Nucleic Acids Res., 2019

Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery".

Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach

J. Cheminformatics, 2019

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery.

Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach

J. Cheminformatics, 2019

2017

The ChEMBL database in 2017.

Anna Gaulton, Anne Hersey, Michal Nowotka, A. Patrícia Bento, Jon Chambers, David Mendez, Prudence Mutowo-Meullenet, Francis Atkinson, Louisa J. Bellis, Elena Cibrián-Uhalte, Mark Davies, Nathan Dedman, Anneli Karlsson, María P. Magariños, John P. Overington, George Papadatos, Ines Smit, Andrew R. Leach

Nucleic Acids Res., 2017

2012

Computer-aided molecular design under the SWOTlight.

Darren V. S. Green, Andrew R. Leach, Martha S. Head

J. Comput. Aided Mol. Des., 2012

2011

Cheminformatics and computational chemistry in lead optimisation.

Andrew R. Leach

J. Cheminformatics, 2011

2008

A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS.

Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach

J. Chem. Inf. Model., 2008

2006

Regulation by reputation.

Andrew R. Leach

Comput. Oper. Res., 2006

2002

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

Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach

J. Comput. Aided Mol. Des., 2002

2001

Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination.

Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach

J. Chem. Inf. Comput. Sci., 2001

Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery.

Michael M. Hann, Andrew R. Leach, Gavin Harper

J. Chem. Inf. Comput. Sci., 2001

2000

Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection.

Andrew R. Leach, Darren V. S. Green, Michael M. Hann, Duncan B. Judd, Andrew C. Good

J. Chem. Inf. Comput. Sci., 2000

PLUMS: a Program for the Rapid Optimization of Focused Libraries.

Gianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach

J. Chem. Inf. Comput. Sci., 2000

1999

Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design.

Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III

J. Chem. Inf. Comput. Sci., 1999

1995

The Application of Neural Networks in Conformational Analysis, 1. Prediction of Minimum and Maximum Interatomic Distances.

Shaun N. Jordan, Andrew R. Leach, John Bradshaw

J. Chem. Inf. Comput. Sci., 1995

A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine.

Andrew R. Leach, Teri E. Klein

J. Comput. Chem., 1995

1994

An Algorithm To Directly Identify a Molecule's "Most Different" Conformations.

Andrew R. Leach

J. Chem. Inf. Comput. Sci., 1994

A Ring-Bracing Approach to Computer-Assisted Ligand Design.

Andrew R. Leach, Richard A. Lewis

J. Comput. Chem., 1994

Current methods for site-directed structure generation.

Richard A. Lewis, Andrew R. Leach

J. Comput. Aided Mol. Des., 1994

Automated molecular design: A new fragment-joining algorithm.

Andrew R. Leach, Simon R. Kilvington

J. Comput. Aided Mol. Des., 1994

1993

Constitutional, configurational and conformational analysis of transition metal coordination complexes.

Andrew R. Leach

J. Comput. Aided Mol. Des., 1993

1992

A combined model-building and distance-geometry approach to automated conformational analysis and search.

Andrew R. Leach, Andrew Smellie

J. Chem. Inf. Comput. Sci., 1992

1990

Automated conformational analysis and structure generation: algorithms for molecular perception.

Andrew R. Leach, Daniel P. Dolata, Keith Prout

J. Chem. Inf. Comput. Sci., 1990

Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations.

Andrew R. Leach, Keith Prout, Daniel P. Dolata

J. Comput. Aided Mol. Des., 1990

1988

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

Andrew R. Leach, Keith Prout, Daniel P. Dolata

J. Comput. Aided Mol. Des., 1988

1987

WIZARD: AI in conformational analysis.

Daniel P. Dolata, Andrew R. Leach, Keith Prout

J. Comput. Aided Mol. Des., 1987