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

Research output: Contribution to journalJournal articleResearchpeer-review

Paolo Tosco, Thomas Balle

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.
Original languageEnglish
JournalJournal of Molecular Modeling
Volume17
Issue number1
Pages (from-to)201-208
ISSN1610-2940
DOIs
Publication statusPublished - 2011

Bibliographical note

Keywords: Chemometrics; Molecular interaction fields; PLS; 3D-QSAR; Variable selection

ID: 20196746