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- W1983194490 endingPage "741" @default.
- W1983194490 startingPage "726" @default.
- W1983194490 abstract "A procedure for analyzing and classifying publicly available crystal structures has been developed. It has been used to identify high-resolution protein−ligand complexes that can be assessed by reconstructing the electron density for the ligand using the deposited structure factors. The complexes have been clustered according to the protein sequences, and clusters have been discarded if they do not represent proteins thought to be of direct interest to the pharmaceutical or agrochemical industry. Rules have been used to exclude complexes containing non-drug-like ligands. One complex from each cluster has been selected where a structure of sufficient quality was available. The final Astex diverse set contains 85 diverse, relevant protein−ligand complexes, which have been prepared in a format suitable for docking and are to be made freely available to the entire research community (http://www.ccdc.cam.ac.uk). The performance of the docking program GOLD against the new set is assessed using a variety of protocols. 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." @default.
- W1983194490 created "2016-06-24" @default.
- W1983194490 creator A5003211614 @default.
- W1983194490 creator A5043011318 @default.
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- W1983194490 creator A5085610712 @default.
- W1983194490 creator A5087508864 @default.
- W1983194490 creator A5089758110 @default.
- W1983194490 date "2007-01-19" @default.
- W1983194490 modified "2023-10-11" @default.
- W1983194490 title "Diverse, High-Quality Test Set for the Validation of Protein−Ligand Docking Performance" @default.
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