Brute-force pharmacophore assessment and scoring with Open3DQSAR
© Tosco and Balle; licensee BioMed Central Ltd. 2011
Published: 19 April 2011
During the last year we have developed Open3DQSAR, an open-source tool aimed at high-throughput 3D-QSAR model building and evaluation . During development, high performance and ease of automation were defined as primary goals; the first was achieved by implementation of parallelized algorithms and the second by adopting a scriptable interface.
Molecular interaction fields of different kinds (namely, built-inMMFF94 or GAFF steric/electrostatic fields, GRID fields and QM electron density/ESP maps) can be seamlessly computed and combined in a 3D-QSAR model from within Open3DQSAR thanks to its interoperability with OpenBabel, Molecular Discovery GRID and most QM packages.
- Tosco P, Balle T: Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields. J Mol Model. 2010, Online First; http://www.open3dqsar.orgGoogle Scholar
- Sutherland JJ, O’Brien LA, Weaver DF: A comparison of methods for modeling quantitative structure-activity relationships. J Med Chem. 2004, 47: 5541-5554. 10.1021/jm0497141.View ArticleGoogle Scholar
This article is published under license to BioMed Central Ltd. This is an open access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited.