Open3DQSAR 2.107

Open3DQSAR - Tool designed for MIF analysis.

Tool designed for MIF analysis.

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.

Open3DQSAR features :

- 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
- 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

Open3DQSAR 2.107 is licensed as Freeware for the Windows operating system / platform. Open3DQSAR is provided as a free download for all software users (Freeware).