Andrew R. Leach - researchr alias

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Viewing Publication 1 - 29 from 29

2021

MAIP: a web service for predicting blood-stage malaria inhibitorsNicolas 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. jcheminf, 13(1):13, 2021. [doi]

2020

2019

Large scale comparison of QSAR and conformal prediction methods and their applications in drug discoveryNicolas Bosc, Francis Atkinson, Eloy Felix, Anna Gaulton, Anne Hersey, Andrew R. Leach. jcheminf, 11(1), 2019. [doi]

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. jcheminf, 11(1), 2019. [doi]

2017

2012

Computer-aided molecular design under the SWOTlightDarren V. S. Green, Andrew R. Leach, Martha S. Head. jcamd, 26(1):51-56, 2012. [doi]

2011

Cheminformatics and computational chemistry in lead optimisationAndrew R. Leach. jcheminf, 3(S-1):5, 2011. [doi]

2008

A Comparison of Field-Based Similarity Searching Methods: CatShape, FBSS, and ROCSKirstin Moffat, Valerie J. Gillet, Martin Whittle, Gianpaolo Bravi, Andrew R. Leach. jcisd, 48(4):719-729, 2008. [doi]

2006

Regulation by reputationAndrew R. Leach. cor, 33:409-425, 2006. [doi]

2002

A comparison of the pharmacophore identification programs: Catalyst, DISCO and GASPYogendra Patel, Valerie J. Gillet, Gianpaolo Bravi, Andrew R. Leach. jcamd, 16(8-9):653-681, 2002. [doi]

2001

Molecular Complexity and Its Impact on the Probability of Finding Leads for Drug DiscoveryMichael M. Hann, Andrew R. Leach, Gavin Harper. jcisd, 41(3):856-864, 2001. [doi]

Prediction of Biological Activity for High-Throughput Screening Using Binary Kernel DiscriminationGavin Harper, John Bradshaw, John C. Gittins, Darren V. S. Green, Andrew R. Leach. jcisd, 41(5):1295-1300, 2001. [doi]

2000

PLUMS: a Program for the Rapid Optimization of Focused LibrariesGianpaolo Bravi, Darren V. S. Green, Michael M. Hann, Andrew R. Leach. jcisd, 40(6):1441-1448, 2000. [doi]

Where Are the GaPs? A Rational Approach to Monomer Acquisition and SelectionAndrew R. Leach, Darren V. S. Green, Michael M. Hann, Duncan B. Judd, Andrew C. Good. jcisd, 40(5):1262-1269, 2000. [doi]

1999

Implementation of a System for Reagent Selection and Library Enumeration, Profiling, and DesignAndrew R. Leach, John Bradshaw, Darren V. S. Green, Michael M. Hann, John J. Delany III. jcisd, 39(6):1161-1172, 1999. [doi]

1995

The Application of Neural Networks in Conformational Analysis, 1. Prediction of Minimum and Maximum Interatomic DistancesShaun N. Jordan, Andrew R. Leach, John Bradshaw. jcisd, 35(3):640-650, 1995.

A Molecualr Dynamics Study of the Inhibition of Chicken Dihydrofolate Reductase by a Phenyl TriazineAndrew R. Leach, Teri E. Klein. jcc, 16(11):1378-1393, 1995.

1994

Automated molecular design: A new fragment-joining algorithmAndrew R. Leach, Simon R. Kilvington. jcamd, 8(3):283-298, 1994.

An Algorithm To Directly Identify a Molecule s Most Different ConformationsAndrew R. Leach. jcisd, 34(3):661-670, 1994. [doi]

A Ring-Bracing Approach to Computer-Assisted Ligand DesignAndrew R. Leach, Richard A. Lewis. jcc, 15(2):233-240, 1994.

Current methods for site-directed structure generationRichard A. Lewis, Andrew R. Leach. jcamd, 8(4):467-475, 1994.

1993

Constitutional, configurational and conformational analysis of transition metal coordination complexesAndrew R. Leach. jcamd, 7(2):225-240, 1993.

1992

A combined model-building and distance-geometry approach to automated conformational analysis and searchAndrew R. Leach, Andrew Smellie. jcisd, 32(4):379-385, 1992. [doi]

1990

Automated conformational analysis and structure generation: algorithms for molecular perceptionAndrew R. Leach, Daniel P. Dolata, Keith Prout. jcisd, 30(3):316-324, 1990. [doi]

Automated conformational analysis: Algorithms for the efficient construction of low-energy conformationsAndrew R. Leach, Keith Prout, Daniel P. Dolata. jcamd, 4(3):271-282, 1990. [doi]

1988

An investigation into the construction of molecular models by the template joining methodAndrew R. Leach, Keith Prout, Daniel P. Dolata. jcamd, 2(2):107-123, 1988. [doi]

1987

WIZARD: AI in conformational analysisDaniel P. Dolata, Andrew R. Leach, Keith Prout. jcamd, 1(1):73-85, 1987. [doi]

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