 | Open3DQSARTool designed for MIF analysis |
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Open3DQSAR Ranking & Summary
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Open3DQSAR Description
Open3DQSAR is an Open Source application designed for high-throughput chemometric analysis of molecular interaction fields or MIFs. Now, you can use this C written tool for pharmacophore exploration. The application offers seamless integration with OpenBabel, PyMOL, gnuplot. Main features: Multi-threaded computation of MIFs (both MM and QM); support for MMFF94 and GAFF force-fields with automated assignment of atom types to the imported molecular structures Comprehensive output, including SDF molecular databases, 3D maps and many different plots to ease immediate evaluation of results in PyMOL, MOE, Maestro, SYBYL and gnuplot User-friendly interface to all major QM packages (e.g. GAUSSIAN, FIREFLY, GAMESS-US, MOLDEN) allows calculation of QM electron density and electrostatic potential 3D maps from within Open3DQSAR User-friendly interface to Molecular Discovery GRID to compute GRID MIFs from within Open3DQSAR
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