This wide array of software, specifically optimized for intensive computing, can and is currently being used for large-scale data analysis, data archiving, massively parallel computing, related to bioinformatics and cheminformatics.

Informatics Software

  • IDLeQuery, RoadRunner (HTS data and curve fitting) 
  • Weka (non-linear modeling)
  • SIMCA from Umetrics (linear multivariate analysis)
  • MatLab (general mathematical modeling)

Chemistry Software

  • OpenEye Scientific programs for chemical library filtering, docking, conformer generation, similarity searching, electrostatic scoring and substructure search programming
  • Mesa Analytics & Computing LLC software for 2D fingerprinting, similarity searches, and fingerprint studies
  • Accelrys and Tripos programs for molecular modeling framework studies
  • Chemical database systems from various vendors (Elsevier-MDL, Cambridgesoft, and Chemaxon) for storage, retrieval and analysis of bio-activity data

University of New Mexico flow cytometry research center