eMatchSite is a sequence order-independent algorithm for ligand binding site alignment and matching. It accurately identifies pairs of pockets that bind similar compounds even in proteins with different global structures. Furthermore, it tolerates structural distortions in protein models, thus experimentally solved structures are not required.
Computational Systems Biology Group, Louisiana State University
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eMatchSite: sequence order-independent structure alignments of ligand binding pockets in protein models.
PLoS Comput Biol. 2014 Sep 18;10(9):e1003829. doi: 10.1371/journal.pcbi.1003829.