List of Available Software

Drug Discovery

    We are developing a drug discovery platform - Forecaster- that includes unique and highly accurate programs such as Fitted (docking program), Impacts (predicting sites of metabolism for CYP450 enzymes), Metabolics (prediction of reactive metabolites by CYP450 enzymes), Splash'em (accurately placing water molecules for nucleic acid docking) and Quemist (quantum mechanics package), along with a number of accessory tools. For a complete list and more information, visit the Molecular Forecaster website.

Asymmetric Catalysis

    Our work and expertise in asymmetric catalysis led us to the development of Virtual Chemist which allows synthetic chemists to design and develop novel catalysts for several asymmetric transformations. This platform includes Ace (predicts the stereochemical outcome of asymmetric transformations), Finders (searches libraries with chemicals compatible with a given transformation,React2D (performs combinatorial chemistry and applies given transformation to a library of compounds) and Constructs (takes molecules from library of compounds and assembles them into a 3D transition state). For a complete list and more information, visit the Molecular Forecaster website.

Molecular Mechanics

    We are currently developing a set of programs to derive torsion parameters for molecular mechanics of small molecules named H-TEQ.

Download Data

    Virtual Chemist validation data: here
    H-TEQ program (v.4.0): here
    H-TEQ program (v.4.5): here
    Development and training sets for the H-TEQ program (v.1.0): here
    Development and training sets for the H-TEQ program (v.2.0): here
    Development and training sets for the H-TEQ program (v.3.0): here
    Development and training sets for the H-TEQ program (v.4.0): here
    Development and training sets for the H-TEQ program (v.4.5): here