pharmACOphore: multiple flexible ligand alignment based on ant colony optimization
© Gerhard et al; licensee BioMed Central Ltd. 2010
Published: 04 May 2010
Molecular alignment of biologically active compounds is a key technique in ligand-based drug design. Such alignments can be used for similarity-based identification of new compounds by using known active template structures as seeds. Furthermore, alignments allow for the identification of potential pharmacophoric features in a set of chemically divers, biologically active molecules.
The scoring function was parameterized by reproducing reference alignments taken from four different proteins. The performance of the new alignment algorithm will be demonstrated by pairwise alignments obtained for examples from the FlexS data set  and by an additional example for multiple flexible alignment.
This article is published under license to BioMed Central Ltd.