Macs in Chemistry

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Open3DQSAR 1.2 released

Open3DQSAR is an open-source tool aimed at pharmacophore exploration by high-throughput chemometric analysis of molecular interaction fields (MIFs). Open3DQSAR can generate steric potential, electron density and MM/QM electrostatic potential fields.

New features in Open3DQSAR 1.2 include:
- Seamless integration with OpenBabel, PyMOL, gnuplot
- 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
- More 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

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