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Predicting Protein-Ligand Binding Affinities Using Novel Geometrical Descriptors and Machine-Learning Methods.

✍ Scribed by Wei Deng; Curt Breneman; Mark J. Embrechts


Publisher
John Wiley and Sons
Year
2004
Weight
52 KB
Volume
35
Category
Article
ISSN
0931-7597

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## Abstract In this study, a novel method was developed to predict the binding affinity of protein‐ligand based on a comprehensive set of structurally diverse protein‐ligand complexes (PLCs). The 1300 PLCs with binding affinity (493 complexes with __K__~d~ and 807 complexes with __K__~i~) from the