- Poster presentation
- Open Access
Brute-force pharmacophore assessment and scoring with Open3DQSAR
© Tosco and Balle; licensee BioMed Central Ltd. 2011
- Published: 19 April 2011
- Molecular Interaction
- Model Building
- Benchmark Dataset
- Conformational Analysis
- Assessment Methodology
During the last year we have developed Open3DQSAR, an open-source tool aimed at high-throughput 3D-QSAR model building and evaluation . During development, high performance and ease of automation were defined as primary goals; the first was achieved by implementation of parallelized algorithms and the second by adopting a scriptable interface.
Molecular interaction fields of different kinds (namely, built-inMMFF94 or GAFF steric/electrostatic fields, GRID fields and QM electron density/ESP maps) can be seamlessly computed and combined in a 3D-QSAR model from within Open3DQSAR thanks to its interoperability with OpenBabel, Molecular Discovery GRID and most QM packages.
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