Open3DQSAR is a powerful and user-friendly software designed for pharmacologists, chemists, and biologists who need to perform molecular modeling and simulations. Developed by Paolo Tosco, this innovative software allows users to perform a variety of tasks including molecular docking, molecular dynamics simulations, and QSAR analysis. With an intuitive interface and easy-to-use features, Open3DQSAR is the perfect tool for researchers looking to stay ahead of the curve in the world of molecular modeling. Download it now and start exploring all the possibilities.

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; furthermore, it can import GRIDKONT binary files produced by GRID and CoMFA/CoMSIA fields (exported from SYBYL with the aid of a small SPL script).

Subsequently, Open3DQSAR performs fast, automated PLS chemometric analysis of MIFs allowing to quickly generate and challenge the predictivity of many 3D-QSAR models using different training/test set combinations, superposition schemes, variable selection and data scrambling procedures, etc. High computational performance is attained through implementation of parallelized algorithms for MIF generation, PLS model building and validation, variable selection.

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

New Release
· A bug which caused abrupt program exit when PyMOL was closed while Open3DQSAR was still running was fixed
· Linking against libminizip is now optional
[ Open3DQSAR release history ]

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