Journal of Molecular Modeling

, Volume 17, Issue 1, pp 201–208

Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields

Software Report

DOI: 10.1007/s00894-010-0684-x

Cite this article as:
Tosco, P. & Balle, T. J Mol Model (2011) 17: 201. doi:10.1007/s00894-010-0684-x

Abstract

Open3DQSAR is a freely available open-source program aimed at chemometric analysis of molecular interaction fields. MIFs can be imported from different sources (GRID, CoMFA/CoMSIA, quantum-mechanical electrostatic potential or electron density grids) or generated by Open3DQSAR itself. Much focus has been put on automation through the implementation of a scriptable interface, as well as on high computational performance achieved by algorithm parallelization. Flexibility and interoperability with existing molecular modeling software make Open3DQSAR a powerful tool in pharmacophore assessment and ligand-based drug design.

Figure

Open3DQSAR’s logo displaying PLS coefficient isocontours

Keywords

Chemometrics Molecular interaction fields PLS 3D-QSAR Variable selection 

Supplementary material

894_2010_684_MOESM1_ESM.rtf (14 kb)
ESM 1(RTF 13 kb)
894_2010_684_MOESM2_ESM.rtf (140 kb)
ESM 2(RTF 139 kb)

Copyright information

© Springer-Verlag 2010

Authors and Affiliations

  1. 1.Department of Drug ScienceUniversity of TorinoTorinoItaly
  2. 2.Department of Medicinal Chemistry, The Faculty of Pharmaceutical SciencesUniversity of CopenhagenCopenhagenDenmark

Personalised recommendations