Open3DQSAR 2.1

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 applicaiton offers 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 · Added support to TURBOMOLE for QM calculations to the calc_field and prepare commands