Open3DQSAR: a new open-source software aimed at high-throughput chemometric analysis of molecular interaction fields
Research output: Contribution to journal › Journal article › Research › peer-review
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.
|Journal||Journal of Molecular Modeling|
|Publication status||Published - 2011|
Keywords: Chemometrics; Molecular interaction fields; PLS; 3D-QSAR; Variable selection
- Former Faculty of Pharmaceutical Sciences