Andrew R. Leach

33 papers Journal 33

Year	Rank	Type	Title / Venue / Authors
2026	J	`jnl`	Correction: Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2026	J	`jnl`	Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2026	J	`jnl`	Integrating artificial intelligence and manual curation to enhance bioassay annotations in ChEMBL. J. Cheminformatics Ines Smit, Melissa F. Adasme, Emma J. Manners, Sybilla Corbett, Nicolas Bosc, Hoang-My-Anh Do, Andrew R. Leach, Noel M. O'Boyle, Barbara Zdrazil
2026	J	`jnl`	RP3Net: a deep learning model for predicting recombinant protein production in Bioinform. Evgeny Tankhilevich, Sergio Martínez Cuesta, Ian P. Barrett, Carolina Berg, Lovisa Holmberg Schiavone, Andrew R. Leach
2021	J	`jnl`	MAIP: a web service for predicting blood-stage malaria inhibitors. J. Cheminformatics 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
2020	J	`jnl`	An open source chemical structure curation pipeline using RDKit. J. Cheminformatics A. Patrícia Bento, Anne Hersey, Eloy Felix, Gregory A. Landrum, Anna Gaulton, Francis Atkinson, Louisa J. Bellis, Marleen De Veij, Andrew R. Leach
2020	J	`jnl`	Hotspots API: A Python Package for the Detection of Small Molecule Binding Hotspots and Application to Structure-Based Drug Design. J. Chem. Inf. Model. 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
2019	J	`jnl`	ChEMBL: towards direct deposition of bioassay data. Nucleic Acids Res. 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
2019	J	`jnl`	Large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery. J. Cheminformatics Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach
2019	J	`jnl`	Reply to "Missed opportunities in large scale comparison of QSAR and conformal prediction methods and their applications in drug discovery". J. Cheminformatics Nicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach
2017	J	`jnl`	The ChEMBL database in 2017. Nucleic Acids Res. 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
2012	J	`jnl`	Computer-aided molecular design under the SWOTlight. J. Comput. Aided Mol. Des. Darren V. S. Green, Andrew R. Leach, Martha S. Head
2011	J	`jnl`	Cheminformatics and computational chemistry in lead optimisation. J. Cheminformatics Andrew R. Leach
2008	J	`jnl`	A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCS. J. Chem. Inf. Model. Kirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach
2006	J	`jnl`	Regulation by reputation. Comput. Oper. Res. Andrew R. Leach
2002	J	`jnl`	A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASP. J. Comput. Aided Mol. Des. Yogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach
2001	J	`jnl`	Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug Discovery. J. Chem. Inf. Comput. Sci. Michael M. Hann, Andrew R. Leach, Gavin Harper
2001	J	`jnl`	Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel Discrimination. J. Chem. Inf. Comput. Sci. Gavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach
2000	J	`jnl`	PLUMS: a Program for the Rapid Optimization of Focused Libraries. J. Chem. Inf. Comput. Sci. Gianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach
2000	J	`jnl`	Where Are the GaPs? A Rational Approach to Monomer Acquisition and Selection. J. Chem. Inf. Comput. Sci. Andrew R. Leach, Darren V. S. Green, Michael M. Hann, Duncan B. Judd, Andrew C. Good
1999	J	`jnl`	Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and Design. J. Chem. Inf. Comput. Sci. Andrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III
1995	J	`jnl`	A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl Triazine. J. Comput. Chem. Andrew R. Leach, Teri E. Klein
1995	J	`jnl`	The Application of Neural Networks in Conformational Analysis, 1. Prediction of Minimum and Maximum Interatomic Distances. J. Chem. Inf. Comput. Sci. Shaun N. Jordan, Andrew R. Leach, John Bradshaw
1994	J	`jnl`	A Ring-Bracing Approach to Computer-Assisted Ligand Design. J. Comput. Chem. Andrew R. Leach, Richard A. Lewis
1994	J	`jnl`	An Algorithm To Directly Identify a Molecule's "Most Different" Conformations. J. Chem. Inf. Comput. Sci. Andrew R. Leach
1994	J	`jnl`	Automated molecular design: A new fragment-joining algorithm. J. Comput. Aided Mol. Des. Andrew R. Leach, Simon R. Kilvington
1994	J	`jnl`	Current methods for site-directed structure generation. J. Comput. Aided Mol. Des. Richard A. Lewis, Andrew R. Leach
1993	J	`jnl`	Constitutional, configurational and conformational analysis of transition metal coordination complexes. J. Comput. Aided Mol. Des. Andrew R. Leach
1992	J	`jnl`	A combined model-building and distance-geometry approach to automated conformational analysis and search. J. Chem. Inf. Comput. Sci. Andrew R. Leach, Andrew Smellie
1990	J	`jnl`	Automated conformational analysis and structure generation: algorithms for molecular perception. J. Chem. Inf. Comput. Sci. Andrew R. Leach, Daniel P. Dolata, Keith Prout
1990	J	`jnl`	Automated conformational analysis: Algorithms for the efficient construction of low-energy conformations. J. Comput. Aided Mol. Des. Andrew R. Leach, Keith Prout, Daniel P. Dolata
1988	J	`jnl`	An investigation into the construction of molecular models by the template joining method. J. Comput. Aided Mol. Des. Andrew R. Leach, Keith Prout, Daniel P. Dolata
1987	J	`jnl`	WIZARD: AI in conformational analysis. J. Comput. Aided Mol. Des. Daniel P. Dolata, Andrew R. Leach, Keith Prout