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.
Here are some key features of "Open3DQSAR":
· 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
What's New in This Release: [ read full changelog ]
· A bug which caused abrupt program exit when PyMOL was closed while Open3DQSAR was still running was fixed
· Linking against libminizip is now optional