Training a scoring function for the alignment of small molecules.
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ABSTRACT:
SUBMITTER: Chan SL
PROVIDER: S-EPMC2946173 | biostudies-literature | 2010 Sep
REPOSITORIES: biostudies-literature
Publications
Training a scoring function for the alignment of small molecules.
Chan Shek Ling SL Labute Paul P
Journal of chemical information and modeling 20100901 9
A comprehensive data set of aligned ligands with highly similar binding pockets from the Protein Data Bank has been built. Based on this data set, a scoring function for recognizing good alignment poses for small molecules has been developed. This function is based on atoms and hydrogen-bond projected features. The concept is simply that atoms and features of a similar type (hydrogen-bond acceptors/donors and hydrophobic) tend to occupy the same space in a binding pocket and atoms of incompatibl ...[more]
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