Article

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

Department of Drug Science, University of Torino, Via Pietro Giuria 9, 10125 Torino, Italy.
Journal of Molecular Modeling (impact factor: 1.8). 04/2010; 17(1):201-8. DOI:10.1007/s00894-010-0684-x pp.201-8
Source: PubMed

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.

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Keywords

algorithm parallelization
 
available open-source program
 
CoMFA/CoMSIA
 
computational performance
 
different sources
 
ligand-based drug design
 
molecular interaction fields
 
molecular modeling software
 
Open3DQSAR
 
pharmacophore assessment
 
quantum-mechanical electrostatic potential