Consider Solvation and Entropy in the Knowledge-Based Scoring Function for Protein−Ligand Interactions
✍ Scribed by Huang, Shengyou; Zou, Xiaoqin
- Book ID
- 122279739
- Publisher
- Biophysical Society
- Year
- 2011
- Tongue
- English
- Weight
- 39 KB
- Volume
- 100
- Category
- Article
- ISSN
- 0006-3495
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## Abstract We have developed an iterative knowledge‐based scoring function (ITScore) to describe protein–ligand interactions. Here, we assess ITScore through extensive tests on native structure identification, binding affinity prediction, and virtual database screening. Specifically, ITScore was f
## 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