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ORCIDAndrew R. Leach
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2020 – today
- 2021
[j29]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): 13 (2021)- 2020
- [j28]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): 51 (2020) - [j27]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): 1911-1916 (2020)
2010 – 2019
- 2019
- [j26]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): 4:1-4:16 (2019) - [j25]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): 64:1-64:3 (2019) - [j24]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): D930-D940 (2019) - 2017
- [j23]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): D945-D954 (2017) - 2012
- [j22]Darren V. S. Green, Andrew R. Leach, Martha S. Head:
Computer-aided molecular design under the SWOTlight. J. Comput. Aided Mol. Des. 26(1): 51-56 (2012) - 2011
- [j21]Andrew R. Leach:
Cheminformatics and computational chemistry in lead optimisation. J. Cheminformatics 3(S-1): 5 (2011)
2000 – 2009
- 2008
- [j20]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): 719-729 (2008) - 2006
- [j19]Andrew R. Leach:
Regulation by reputation. Comput. Oper. Res. 33: 409-425 (2006) - 2002
- [j18]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): 653-681 (2002) - 2001
- [j17]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): 856-864 (2001) - [j16]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): 1295-1300 (2001) - 2000
- [j15]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): 1262-1269 (2000) - [j14]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): 1441-1448 (2000)
1990 – 1999
- 1999
- [j13]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): 1161-1172 (1999) - 1995
- [j12]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): 1378-1393 (1995) - [j11]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): 640-650 (1995) - 1994
- [j10]Andrew R. Leach, Simon R. Kilvington:
Automated molecular design: A new fragment-joining algorithm. J. Comput. Aided Mol. Des. 8(3): 283-298 (1994) - [j9]Richard A. Lewis, Andrew R. Leach:
Current methods for site-directed structure generation. J. Comput. Aided Mol. Des. 8(4): 467-475 (1994) - [j8]Andrew R. Leach, Richard A. Lewis:
A Ring-Bracing Approach to Computer-Assisted Ligand Design. J. Comput. Chem. 15(2): 233-240 (1994) - [j7]Andrew R. Leach:
An Algorithm To Directly Identify a Molecule's "Most Different" Conformations. J. Chem. Inf. Comput. Sci. 34(3): 661-670 (1994) - 1993
- [j6]Andrew R. Leach:
Constitutional, configurational and conformational analysis of transition metal coordination complexes. J. Comput. Aided Mol. Des. 7(2): 225-240 (1993) - 1992
- [j5]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): 379-385 (1992) - 1990
- [j4]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): 271-282 (1990) - [j3]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): 316-324 (1990)
1980 – 1989
- 1988
- [j2]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): 107-123 (1988) - 1987
- [j1]Daniel P. Dolata, Andrew R. Leach, Keith Prout:
WIZARD: AI in conformational analysis. J. Comput. Aided Mol. Des. 1(1): 73-85 (1987)
Coauthor Index
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