Statistical potentials and scoring functions applied to protein–ligand binding
✍ Scribed by Holger Gohlke; Gerhard Klebe
- Book ID
- 114314381
- Publisher
- Elsevier Science
- Year
- 2001
- Tongue
- English
- Weight
- 57 KB
- Volume
- 11
- Category
- Article
- ISSN
- 0959-440X
No coin nor oath required. For personal study only.
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## Abstract Using a novel iterative method, we have developed a knowledge‐based scoring function (ITScore) to predict protein–ligand interactions. The pair potentials for ITScore were derived from a training set of 786 protein–ligand complex structures in the Protein Data Bank. Twenty‐six atom type
Accurately predicting the binding affinities of large sets of protein-ligand complexes efficiently is a key challenge in computational biomolecular science, with applications in drug discovery, chemical biology, and structural biology. Since a scoring function (SF) is used to score, rank, and identi