Here you can download in Silico models (QSAR and read across) for specific properties, or programs to build up your own model
  • SARpy application logo
    Description

    SARpy allows you to develop a model to classify chemicals according to a given property, such as carcinogenicity or fish toxicity.

    SARpy breaks the chemical structures of the compounds in the training set into fragments of a desired size, and it identifies fragments related to the target property. It then also shows the fragments related to the effect. Inhibiting conditions are identified which prevent the appearance of the effect, even in presence of the active fragment. The system uses SMILES in the canonical form. It allows choice in building more conservative or more accurate models.

    Last Release
    January 31, 2017
  • CORAL application logo
    Description

    Allows you to develop a model to predict continuous values for properties such as carcinogenicity and fish toxicity.

    CORAL breaks the chemical structures of the compounds in the training set into small components (SMILES attributes), based on the SMILES structure in the canonical form. The set of compounds are split into a subtraining set, a calibration set and a test set, in order to avoid overtraining. The inclusion of parameters such as the number of epochs, and rare SMILES attributes, enables the optimisation of the model.

    Last Release
    January 31, 2017
  • KODE chemo informatics logo
    Description

    A collection of tools for chemoinformatics. These software use the features developed inside the VEGA application core libraries, like molecule conversion, manipulation, SMARTS matching, similarity calculation.

    VEGA-based tools has been developed by Kode s.r.l. in collaboration with Istituto Mario Negri.

    The In-Silico Tools are freely available for download, upon registration, at Kode website.

    Last Release
    January 31, 2017
    Official Website
    Visit the official website
  • Description

    The software has been developed for building counter-propagation artificial neural network (CPANN) models and self-organising maps (SOM).

    For the modelling, the user provides descriptor values and target/endpoint values as input for the program.

    The SOM tool is freely available for download at National Institute of Chemistry Slovenia website.

    Last Release
    March 9, 2017