title: Conformational searching using a population-based incremental learning algorithm.
abstract: A new population-based incremental learning algorithm for conformational searching of molecules is presented. This algorithm is particularly effective at determining, by relatively small number of energy minimizations, global energy minima of large flexible molecules. The algorithm is also able to find a large set of low energy conformations of more rigid small molecules. The performance of the algorithm is relation to other algorithm is examined via the test molecules: C(18) H(38) , C(39)H(80) , cycloheptadecane and a set of five drug-like molecules.
authors.affiliation: School of Physical Sciences, The University of Queensland, St. Lucia, Queensland 4072, Australia.
authors.forename: Stephen M
authors.initials: SM
authors.lastname: Long
authors.forename: Tran T
authors.initials: TT
authors.lastname: Tran
authors.forename: Peter
authors.initials: P
authors.lastname: Adams
authors.forename: Paul
authors.initials: P
authors.lastname: Darwen
authors.forename: Mark L
authors.initials: ML
authors.lastname: Smythe
mesh_terms: D000465:Algorithms; D000473:Alkanes / Q000737:chemistry; D008958:Models, Molecular; D008968:Molecular Conformation; D004364:Pharmaceutical Preparations / Q000737:chemistry
chemical_list: D000473:Alkanes; D004364:Pharmaceutical Preparations; C016486:heptadecane