News

I. Modifications in the platform

• The CATALOGIC software requires activation of a License key with an expiration period (depending on the contractual issues) to allow working with the system.
• Documented Metabolism database version is updated from 3.1.1 to 3.4.0 (Application (MetaPath) version 5.4.0).
• The list with cache files used for storing of pre-calculated results has been extended to accelerate the work with the system.
• EPIWin v.4.11 module is used as default calculations of logKow, Molecular weight and Water solubility parameters accounted in the parametric layer of the applicability domain.
• In case the calculation from EPIWin v.4.11 cannot be done, the old dll module (Syracuse University) is applied.
• The panel displaying the current chemical detailed information is significant redesigned and extended with context specific actions.
• Docking with OECD QSAR Toolbox version 4.5

II. Modifications in the models, existing and new functionalities

• The prediction workflow has been improved organizing all the functionalities associated  with explain of the predictions, searching for analogues supporting prediction, analogues supporting simulated metabolism, domain information and reporting.
• New functionalities have been introduced in the software for:

     o Evaluating adequacy of simulated metabolism by providing:
         -Experimental support - finding analogues with documented metabolism
data based on selected criteria supporting selected sequence of simulated
transformations

       -Theoretical support - mechanistic justification of the transformations
simulating metabolism (help files have been developed for biodegradation and bioaccumulation models)
     o Clustering - grouping of chemicals based on selected criteria
     o Similarity matrix - contingency table for the similarity between chemicals based
on selected criteria
     o Selection of representatives - prioritization of the chemicals based on their
metabolic/structural similarity compared to the other chemicals in the list
     o Entropy - removing less informative chemicals based on selected criteria
     o Metabolism similarity - calculate similarity between chemicals accounting
different metabolic features
     o Option to predict metabolites, which pass dedicated filter.

• Help files with more detailed information are provided within the software platform.
• Flexible search functionality has been extended with:

    o Search by list (SMILES, Chemical name)
    o Search by Distance for Parameters
    o Masks could be added if fragment search is used
    o Transformation search

• Improvements in the QPRF of the models - new organization of generation window, new appendix for analogues supporting metabolism, spell-check included for userdefined sections, save/load functionalities implemented.
• The categorization of transformations` names has been improved for BCF base-line models.
• Domain is not applied on hydrolysis products in models accounting for metabolism.

III. New models
• Acidic hydrolysis model at pH 5