Cyndi: a multi-objective evolution algorithm based method for bioactive molecular conformational generation.

ABSTRACT:

Background

Conformation generation is a ubiquitous problem in molecule modelling. Many applications require sampling the broad molecular conformational space or perceiving the bioactive conformers to ensure success. Numerous in silico methods have been proposed in an attempt to resolve the problem, ranging from deterministic to non-deterministic and systemic to stochastic ones. In this work, we described an efficient conformation sampling method named Cyndi, which is based on multi-objective evolution algorithm.

Results

The conformational perturbation is subjected to evolutionary operation on the genome encoded with dihedral torsions. Various objectives are designated to render the generated Pareto optimal conformers to be energy-favoured as well as evenly scattered across t

SUBMITTER: Liu X 

PROVIDER: S-EPMC2678094 | biostudies-literature | 2009 Mar

REPOSITORIES: biostudies-literature