Confab - Systematic Generation of Diverse Low-energy Conformers

Overview

Journal J Cheminform

Publisher Biomed Central

Specialty Chemistry

Date 2011 Mar 18

PMID 21410983

Citations 69

Authors

Noel M OBoyle

Tim Vandermeersch

Christopher J Flynn

Anita R Maguire

Geoffrey R Hutchison

Affiliations

Soon will be listed here.

Abstract

Background: Many computational chemistry analyses require the generation of conformers, either on-the-fly, or in advance. We present Confab, an open source command-line application for the systematic generation of low-energy conformers according to a diversity criterion.

Results: Confab generates conformations using the 'torsion driving approach' which involves iterating systematically through a set of allowed torsion angles for each rotatable bond. Energy is assessed using the MMFF94 forcefield. Diversity is measured using the heavy-atom root-mean-square deviation (RMSD) relative to conformers already stored. We investigated the recovery of crystal structures for a dataset of 1000 ligands from the Protein Data Bank with fewer than 1 million conformations. Confab can recover 97% of the molecules to within 1.5 Å at a diversity level of 1.5 Å and an energy cutoff of 50 kcal/mol.

Conclusions: Confab is available from http://confab.googlecode.com.

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