, Volume 17, Issue 1, pp 201-208

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

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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

Part of this work was presented at the “Model(l)ing´09” meeting in Erlangen, Germany (7-11 September 2009). This paper is dedicated to the memory of Warren Lyford DeLano.