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Assessment of Programs for Ligand Binding Affinity Prediction

The prediction of the binding free energy between a ligand and a protein is an important component in the virtual screening and lead optimization of ligands for drug discovery. To determine the quality of current binding free energy estimation programs, we examined FlexX, X-Score, AutoDock and BLEEP...

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書誌詳細
主要な著者: KIM, RYANGGUK, SKOLNICK, JEFFREY
フォーマット: Artigo
言語:Inglês
出版事項: 2008
主題:
オンライン・アクセス:https://ncbi.nlm.nih.gov/pmc/articles/PMC2702145/
https://ncbi.nlm.nih.gov/pubmed/18172838
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.20893
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