A selected list of software licensed and in use at the Translational Informatics Division. Please feel free to contact us for further information.

Dock

Molecule docking, orientation and conformation searching, chemical screening

EduSoft

MolconnZ generates many descriptors designed for QSAR

EPISuite

Free software from the U. S. Environmental Protection Agency may be downloaded, for example for computing toxicity, carcoginicity, and physical properties such as solubility, pKa and solubility.  Find information about EPA databases and software here. To download EPISuite go here.

gNova

Chord is an OpenEye-based chemical cartridge for PostgreSQL, used in the UNM Roadrunner database system.  OpenChord is open-source, OpenBabel-based.

Mesa Analytics and Computing

Tools for molecular fingerprinting and cluster analysis

  • Grouping Module: Taylor-Butina clustering with many options, able to handle large datasets
  • Fingerprint Module: fingerprint molecules based on structural keys
  • Molecular Shape Fingerprinter: Fast, storable, quasi-random grid shape + chemical features

Molecular Discovery

Tools for 3D descriptors, linking structure-based drug design, chemoinformatics and bioinformatics

  • GRID: molecular interaction field generation and docking
  • PENGUINS: virtual high throughput screening—fast library enumeration, filtering and docking
  • VolSurf: molecular interaction field analysis in pharmacokinetics

Molsoft

ICM Browser Pro – 3D molecular visualizer and modeler from the developers of ICM docking.