About Site Map Submit Contact Us Log in | Create an account
Create an account Log In
Average Rating
User Rating:
Visitors Rating:
My rating:

Write review
See full specifications

windows default iconOpen3DQSAR Publisher's description

Open3DQSAR is an open-source tool aimed at pharmacophore

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.

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

What's New in This Release:

В· Replaced the dependency from the obsolete termcap library with the one from the ubiquitous curses library on Linux, Solaris, Mac OS X and FreeBSD platforms

System Requirements:

No special requirements.
Program Release Status: Major Update
Program Install Support: Install and Uninstall

Is Open3DQSAR your software?

Manage your software

Most Popular

windows default icon PhotoShine 4.51
Add your photo into different beautiful templates
windows default icon Xorax Contact Sheet 1.3
"Xorax Contact Sheet" is a simple tool that generates contact sheet (index file)
windows default icon MapInfo Professional 10.5
MapInfo Professional is a powerful Microsoft Windows–based mapping and geographic analysis application.
windows default icon Circuit Wizard Professional Edition 1.10
Circuit Wizard, our flagship product, is a revolutionary new system that combines circuit design, PCB design,... Read more
windows default icon Photo Makeup Editor 1.85
Photo Makeup Editor is a photo retouching and virtual makeup software.

Related Category

» Animation Tools (180)
» CAD (1449)
» Editors (1260)
» Font Tools (714)
» Icon Tools (153)
» Other (1297)
» Screen Capture (394)
» Viewers (426)