Volume 5 Supplement 1
3D-QSAR reloaded: Open3DALIGN meets COSMOsar3D
© Tosco and Klamt; licensee BioMed Central Ltd. 2013
Published: 22 March 2013
A novel set of 3D descriptors, based on local grid-based COSMO σ-profiles (LSPs), has been recently proposed as a promising alternative to force-field based MIFs in 3D-QSAR . These descriptors are grounded in the quantum chemistry-based COSMO-RS theory, which has become one of the methods of choice for the prediction of fluid phase equilibrium constants (e.g., partition coefficients, solubilities, vapor pressures) in pharmaceutical chemistry and chemical engineering.
- Klamt A, Thormann M, Wichmann K, Tosco P: COSMOsar3D: Molecular Field Analysis based on local COSMO σ-profiles. J Chem Inf Model. 2012, 52: 2157-2164. 10.1021/ci300231t.View ArticleGoogle Scholar
- Tosco P, Balle T, Shiri F: Open3DALIGN: an open-source software aimed at unsupervised ligand alignment. J Comput Aided Mol Des. 2011, 25: 777-783. 10.1007/s10822-011-9462-9.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.