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Statistical potentials and scoring functions applied to protein-ligand binding.

H Gohlke·G Klebe
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Abstract

In virtual screening, small-molecule ligands are docked into protein binding sites and their binding affinity is predicted. Knowledge-based, regression-based and first-principle-based methods have been developed to rank computer-generated binding modes. As a result of still existing deficiencies, a best compromise might be the combination of several scoring schemes into a consensus scoring approach.

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Drug Evaluation, PreclinicalLigandsModels, MolecularModels, StatisticalProteinsRegression AnalysisComparative StudyJournal ArticleReview

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BibTeXRIS

H Gohlke, G Klebe. 2001. Statistical potentials and scoring functions applied to protein-ligand binding.. https://doi.org/10.1016/s0959-440x(00)00195-0

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