Research Topics
| Michael J HartshornSummaryAffiliation: Astex Technology Country: UK Publications
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Detail Information
Publications
Automated protein-ligand crystallography for structure-based drug designWijnand T M Mooij
Astex Therapeutics Ltd, 436 Cambridge Science Park, Cambridge CB4 0QA, UK
ChemMedChem 1:827-38. 2006..For such library-screening experiments we show that the method can automatically identify which of the compounds from a cocktail is bound...- Diverse, high-quality test set for the validation of protein-ligand docking performanceMichael J Hartshorn
Astex Therapeutics, Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, United Kingdom
J Med Chem 50:726-41. 2007..Relatively unbiased protocols give success rates of approximately 80% for redocking into native structures, but it is possible to get success rates of over 90% with some protocols... - AstexViewer: a visualisation aid for structure-based drug designMichael J Hartshorn
Astex Technology Ltd, 436 Cambridge Science Park, Milton Road, Cambridge, CB5 9QA, UK
J Comput Aided Mol Des 16:871-81. 2002..The software is being made freely available to the community and may be downloaded from http://www.astex-technology.com/AstexViewer... - Protein-ligand docking against non-native protein conformersMarcel L Verdonk
Astex Therapeutics Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, United Kingdom
J Chem Inf Model 48:2214-25. 2008..Docking against non-native structures of complexes containing ligands that are similar to the docked ligand also significantly improves both docking performance and sampling performance... - Modeling water molecules in protein-ligand docking using GOLDMarcel L Verdonk
Astex Therapeutics Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, UK
J Med Chem 48:6504-15. 2005..For this test set, our algorithm correctly predicts water mediation/displacement in approximately 93% of the cases. Improvements in binding mode quality were observed for individual water-mediated complexes... - Fragment-based lead discovery using X-ray crystallographyMichael J Hartshorn
Astex Technology, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, United Kingdom
J Med Chem 48:403-13. 2005.... - Application of fragment screening by X-ray crystallography to beta-secretaseChristopher W Murray
Astex Therapeutics Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, United Kingdom
J Med Chem 50:1116-23. 2007..The companion paper illustrates how sub-micromolar inhibitors were developed starting from this fragment... - Virtual screening using protein-ligand docking: avoiding artificial enrichmentMarcel L Verdonk
Astex Technology Ltd, 436 Cambridge Science Park, Milton Road, Cambridge CB4 0QA, United Kingdom
J Chem Inf Comput Sci 44:793-806. 2004..All results presented are based on carefully constructed virtual screening experiments against four targets, using the protein-ligand docking program GOLD... - Sensitivity of molecular docking to induced fit effects in influenza virus neuraminidaseLouise Birch
The University Chemical Laboratory, University of Cambridge, Lensfield Road, Cambridge, CB2 1EW, UK
J Comput Aided Mol Des 16:855-69. 2002..The performance of GOLD was significantly better than the GOLD implementation of ChemScore and the reasons for this are discussed. Overall, GOLD has shown itself to be an extremely good, robust docking program for this system... - A web-based platform for virtual screeningPaul Watson
Astex Technology Ltd, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, UK
J Mol Graph Model 22:71-82. 2003..The compound subsets can be seamlessly submitted for virtual screening experiments, and the results can be viewed via another web-based interface allowing ad hoc querying of the virtual screening data stored in ORACLE... - Improved protein-ligand docking using GOLDMarcel L Verdonk
Astex Technology, Ltd, Cambridge, United Kingdom
Proteins 52:609-23. 2003..Even at docking speeds of around 1-2 min/compound, the Goldscore function predicts binding energies with a standard deviation of approximately 10.5 kJ/mol... - Structure-guided fragment screening for lead discoveryMarcel L Verdonk
Astex Technology Ltd, 436 Cambridge Science Park, Milton Road, Cambridge, CB4 0QA, UK
Curr Opin Drug Discov Devel 7:404-10. 2004..In this review, we describe the methods used for structure-based fragment screening and fragment-to-lead optimization and discuss a number of applications from the literature...