Development and validation of an improved algorithm for overlaying flexible molecules.
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ABSTRACT:
SUBMITTER: Taylor R
PROVIDER: S-EPMC3348445 | biostudies-literature | 2012 Apr
REPOSITORIES: biostudies-literature
Publications
Development and validation of an improved algorithm for overlaying flexible molecules.
Taylor Robin R Cole Jason C JC Cosgrove David A DA Gardiner Eleanor J EJ Gillet Valerie J VJ Korb Oliver O
Journal of computer-aided molecular design 20120427 4
A program for overlaying multiple flexible molecules has been developed. Candidate overlays are generated by a novel fingerprint algorithm, scored on three objective functions (union volume, hydrogen-bond match, and hydrophobic match), and ranked by constrained Pareto ranking. A diverse subset of the best ranked solutions is chosen using an overlay-dissimilarity metric. If necessary, the solutions can be optimised. A multi-objective genetic algorithm can be used to find additional overlays with ...[more]
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