A selected list of software licensed and in use at the Translational Informatics Division. Please feel free to contact us for further information.
Molecule docking, orientation and conformation searching, chemical screening
MolconnZ generates many descriptors designed for QSAR
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.
Chord is an OpenEye-based chemical cartridge for PostgreSQL, used in the UNM Roadrunner database system. OpenChord is open-source, OpenBabel-based.
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
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
ICM Browser Pro – 3D molecular visualizer and modeler from the developers of ICM docking.