CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
نویسندگان
چکیده
منابع مشابه
CSAR Benchmark Exercise of 2010: Combined Evaluation Across All Submitted Scoring Functions
As part of the Community Structure-Activity Resource (CSAR) center, a set of 343 high-quality, protein-ligand crystal structures were assembled with experimentally determined K(d) or K(i) information from the literature. We encouraged the community to score the crystallographic poses of the complexes by any method of their choice. The goal of the exercise was to (1) evaluate the current ability...
متن کاملCSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes
A major goal in drug design is the improvement of computational methods for docking and scoring. The Community Structure Activity Resource (CSAR) aims to collect available data from industry and academia which may be used for this purpose ( www.csardock.org ). Also, CSAR is charged with organizing community-wide exercises based on the collected data. The first of these exercises was aimed to ga...
متن کاملCorrection to CSAR Benchmark Exercise of 2010: Selection of the Protein–Ligand Complexes
For clarity, the Pearson R and R are given in Table 1 below for all the theoretical cases posed. It corrects the correlation coefficients in Figure 3 and in the discussion of signal over noise in the “Strengths and Weaknesses” section. It should be noted that our use of R is based on squaring the Pearson value, not based on a calculation of the coefficient of determination (also called R). The ...
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Based on a statistical mechanics-based iterative method, we have extracted a set of distance-dependent, all-atom pairwise potentials for protein-ligand interactions from the crystal structures of 1300 protein-ligand complexes. The iterative method circumvents the long-standing reference state problem in knowledge-based scoring functions. The resulted scoring function, referred to as ITScore 2.0...
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The Community Structure-Activity Resource (CSAR) recently held its first blinded exercise based on data provided by Abbott, Vertex, and colleagues at the University of Michigan, Ann Arbor. A total of 20 research groups submitted results for the benchmark exercise where the goal was to compare different improvements for pose prediction, enrichment, and relative ranking of congeneric series of co...
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ژورنال
عنوان ژورنال: Journal of Chemical Information and Modeling
سال: 2011
ISSN: 1549-9596,1549-960X
DOI: 10.1021/ci200269q