Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields.
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.
Tosco
Paolo
P
Department of Drug Science, University of Torino, Via Pietro Giuria 9, 10125 Torino, Italy. paolo.tosco@unito.it
Balle
Thomas
T
D000465:Algorithms; D019295:Computational Biology; D015195:Drug Design; D057166:High-Throughput Screening Assays; D006801:Humans; D008958:Models, Molecular; D015394:Molecular Structure; D011485:Protein Binding; D021281:Quantitative Structure-Activity Relationship; D012984:Software
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