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DEKOIS: Demanding Evaluation Kits for Objective in Silico Screening — A Versatile Tool for Benchmarking Docking Programs and Scoring Functions

https://doi.org/10.1021/ci2001549

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What this work says

Outgoing claims: the papers this work cites, builds on, or argues with.

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Evaluation of the performance of 3D virtual screening protocols: RMSD comparisons, enrichment assessments, and decoy selection—What can we learn from earlier mistakes?

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Evaluating docking programs: keeping the playing field level

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Managing bias in ROC curves

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Community benchmarks for virtual screening

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Recommendations for evaluation of computational methods

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A geometric approach to macromolecule-ligand interactions

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Virtual screening strategies in drug discovery

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ZINC − A Free Database of Commercially Available Compounds for Virtual Screening

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Critical Comparison of Virtual Screening Methods against the MUV Data Set

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Detailed Analysis of Scoring Functions for Virtual Screening

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Information Decay in Molecular Docking Screens against Holo, Apo, and Modeled Conformations of Enzymes

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Comparison of Automated Docking Programs as Virtual Screening Tools

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Parameter Estimation for Scoring Protein−Ligand Interactions Using Negative Training Data

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Benchmarking Sets for Molecular Docking

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Quo Vadis, Virtual Screening? A Comprehensive Survey of Prospective Applications

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Empirical scoring functions. II. The testing of an empirical scoring function for the prediction of ligand-receptor binding affinities and the use of Bayesian regression to improve the quality of the model

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The druggable genome

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Targeted rescue of a destabilized mutant of p53 by an in silico screened drug

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The Protein Data Bank

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