Open3DQSAR software download is an open-source software for 3D QSAR aimed at high-throughput
chemometric analysis of molecular interaction fields (MIFs) in chemistry.
Open3DQSAR can generate steric potential, electron density and MM/QM electrostatic potential fields; furthermore, it can import GRIDKONT binary files produced by GRID, CoMFA/CoMSIA fields (exported from SYBYL with the aid of a small SPL script), and MOE grid interaction fields (exported from and MOE with the aid of a small SVL 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.
Open3DQSAR features:
- Seamless integration with OpenBabel, PyMOL, COSMOsar3D, TURBOMOLE, FIREFLY, GAMESS-US, GAUSSIAN, MOE, MOLDEN, Molecular Discovery GRID
- Multi-threaded computation of MIFs (both MM and QM); support for the MMFF94 force-field 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
- Interface to COSMOsar3D to compute local COSMO σ-profile (LSP)-based MIFs from within Open3DQSAR
- Interface to all major QM packages (e.g. TURBOMOLE, GAUSSIAN, FIREFLY, GAMESS-US, MOLDEN) allows calculation of QM electron density and electrostatic potential 3D maps from within Open3DQSAR
- Interface to Molecular Discovery GRID to compute GRID MIFs from within Open3DQSAR
