Welcome to ID-Score
ID-Score is a tool for protein-ligand affinity prediction. ID-Score was established based on a comprehensive set of descriptors related to protein−ligand interactions; these descriptors cover nine categories: van der Waals interaction, hydrogen-bonding interaction, electrostatic interaction, π-system interaction, metal−ligand bonding interaction, desolvation effect, entropic loss effect, shape matching, and surface property matching. A total of 2278 complexes were used as the training set, and a modified support vector regression (SVR) algorithm was used to fit the experimental binding affinities. Evaluation results showed that ID-Score outperformed other selected commonly used scoring functions on a benchmark test set and showed considerable performance on a large independent test set. ID-Score also showed a consistent higher performance across different biological targets. ID-Score is free for academic use, and can be downloaded from ID-Score.zip files.
When using ID-Score, we kindly ask you to cite the article:
Li, G.-B.; Yang, L.-L.; Wang, W.-J.; Li, L.-L.; Yang, S.-Y. ID-Score: a new empirical scoring function based on a comprehensive set of descriptors related to protein–ligand interactions. Journal of Chemical Information and Modeling 2013, 53, 592-600. doi.org/10.1021/ci300493w.
*To whom correspondence should be addressed.