Andrew R. Leach

Publication Activity (10 Years)

Years Active: 1987-2021
Publications (10 Years): 7

Top Topics

Execution Environment

Chemical Compounds

Top Venues

J. Cheminformatics

Nucleic Acids Res.

J. Chem. Inf. Model.

J. Comput. Aided Mol. Des.

Publications

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
MAIP: a web service for predicting blood-stage malaria inhibitors. J. Cheminformatics 13 (1) (2021)
A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
An open source chemical structure curation pipeline using RDKit. J. Cheminformatics 12 (1) (2020)
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
Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design. J. Chem. Inf. Model. 60 (4) (2020)
Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach
Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery. J. Cheminformatics 11 (1) (2019)
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
ChEMBL: towards direct deposition of bioassay data. Nucleic Acids Res. 47 (Database-Issue) (2019)
Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach
Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery". J. Cheminformatics 11 (1) (2019)
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
The ChEMBL database in 2017. Nucleic Acids Res. 45 (Database-Issue) (2017)
Darren V. S. Green, Andrew R. Leach, Martha S. Head
Computer-aided molecular design under the SWOTlight. J. Comput. Aided Mol. Des. 26 (1) (2012)
Andrew R. Leach
Cheminformatics and computational chemistry in lead optimisation. J. Cheminformatics 3 (S-1) (2011)
Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach
A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. J. Chem. Inf. Model. 48 (4) (2008)
Andrew R. Leach
Regulation by reputation. Comput. Oper. Res. 33 (2006)
Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach
A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. 16 (8-9) (2002)
Michael M. Hann, Andrew R. Leach, Gavin Harper
Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. J. Chem. Inf. Comput. Sci. 41 (3) (2001)
Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach
Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination. J. Chem. Inf. Comput. Sci. 41 (5) (2001)
Gianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach
PLUMS: a Program for the Rapid Optimization of Focused Libraries. J. Chem. Inf. Comput. Sci. 40 (6) (2000)
Andrew R. Leach, Darren V. S. Green, Michael M. Hann, Duncan B. Judd, Andrew C. Good
Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection. J. Chem. Inf. Comput. Sci. 40 (5) (2000)
Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III
Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. J. Chem. Inf. Comput. Sci. 39 (6) (1999)
Shaun N. Jordan, Andrew R. Leach, John Bradshaw
The Application of Neural Networks in Conformational Analysis, 1. Prediction of Minimum and Maximum Interatomic Distances. J. Chem. Inf. Comput. Sci. 35 (3) (1995)
Andrew R. Leach, Teri E. Klein
A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine. J. Comput. Chem. 16 (11) (1995)
Andrew R. Leach
An Algorithm To Directly Identify a Molecule's "Most Different" Conformations. J. Chem. Inf. Comput. Sci. 34 (3) (1994)
Andrew R. Leach, Richard A. Lewis
A Ring-Bracing Approach to Computer-Assisted Ligand Design. J. Comput. Chem. 15 (2) (1994)
Richard A. Lewis, Andrew R. Leach
Current methods for site-directed structure generation. J. Comput. Aided Mol. Des. 8 (4) (1994)
Andrew R. Leach, Simon R. Kilvington
Automated molecular design: A new fragment-joining algorithm. J. Comput. Aided Mol. Des. 8 (3) (1994)
Andrew R. Leach
Constitutional, configurational and conformational analysis of transition metal coordination complexes. J. Comput. Aided Mol. Des. 7 (2) (1993)
Andrew R. Leach, Andrew Smellie
A combined model-building and distance-geometry approach to automated conformational analysis and search. J. Chem. Inf. Comput. Sci. 32 (4) (1992)
Andrew R. Leach, Keith Prout, Daniel P. Dolata
Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations. J. Comput. Aided Mol. Des. 4 (3) (1990)
Andrew R. Leach, Daniel P. Dolata, Keith Prout
Automated conformational analysis and structure generation: algorithms for molecular perception. J. Chem. Inf. Comput. Sci. 30 (3) (1990)
Andrew R. Leach, Keith Prout, Daniel P. Dolata
An investigation into the construction of molecular models by the template joining method. J. Comput. Aided Mol. Des. 2 (2) (1988)
Daniel P. Dolata, Andrew R. Leach, Keith Prout
WIZARD: AI in conformational analysis. J. Comput. Aided Mol. Des. 1 (1) (1987)