期刊
JOURNAL OF MOLECULAR MODELING
卷 17, 期 1, 页码 201-208出版社
SPRINGER
DOI: 10.1007/s00894-010-0684-x
关键词
Chemometrics; Molecular interaction fields; PLS; 3D-QSAR; Variable selection
类别
资金
- Drug Research Academy
- Carlsberg Foundation
- Lundbeck Foundation
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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