A Knowledge-based Approach to Generating Diverse but Energetically Representative Ensembles of Ligand Conformers

Overview

Journal J Comput Aided Mol Des

Publisher Springer

Specialties Biomedical Engineering
Molecular Biology

Date 2007 Dec 7

PMID 18058240

Citations 8

Authors

Roman J Dorfman

Karl M Smith

Brian B Masek

Robert D Clark

Affiliations

Soon will be listed here.

Abstract

This paper describes a new and efficient stochastic conformational sampling method for generating a range of low-energy molecule conformations. Sampling can be tailored to a specific structural domain (e.g., peptides) by extracting torsional profiles from specific datasets and subsequently applying them to target molecules outside the reference set. The programs that handle creation of the knowledge-based torsional profiles and conformer generation per se are separate and so can be used independently or sequentially, depending on the task at hand. The conformational ensembles produced are contrasted with those generated using local minimization approaches. They are also quantitatively compared with a broader range of techniques in terms of speed and the ability to reproduce bound ligand conformations found in complexes with proteins.

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