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- W1603871622 abstract "OF THE DISSERTATION Accurate Docking is Achieved by Decoupling Systematic Sampling From Scoring by Jianwen A. Feng Doctor of Philosophy in Computational Biology Washington University in St. Louis, 2009 Research Advisor: Professor Garland R. Marshall This dissertation discusses two main projects from my thesis work. The first project focuses on the development of a small molecule docking program, SKATE, for drug discovery. The second project focuses on the critical analysis of the thermal stability of a mini-protein, FSD-1. SKATE is a novel approach to small molecule docking. It removes any inter-dependence between sampling and scoring to improve docking accuracy. SKATE systematically and exhaustively samples a ligand’s conformational, rotational and translational degrees of freedom, as constrained by a receptor pocket, to find sterically allowed poses. A total of 266 ligands were re-docked to their respective receptors to assess SKATE’s performance. The results show that SKATE was able to sample poses within 2 A RMSD of the native structure for 97% of the cases. The best performing scoring function was able to rank a pose that is within 2 A RMSD of the native structure as the top-scoring pose for 83% of the cases. Compared to published data, SKATE has a higher self-docking accuracy rate than or is at least comparable to GOLD, Glide," @default.
- W1603871622 created "2016-06-24" @default.
- W1603871622 creator A5014679061 @default.
- W1603871622 date "2009-01-01" @default.
- W1603871622 modified "2023-09-23" @default.
- W1603871622 title "Accurate docking is achieved by decoupling systematic sampling from scoring" @default.
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- W1603871622 doi "https://doi.org/10.7936/k7hh6h2f" @default.
- W1603871622 hasPublicationYear "2009" @default.
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