ISIDA

In SIlico Design and Data Analysis

The ISIDA project is devoted to the development of new methods and originalsoftware tools for structure – property modelling and computer-aided design of new compounds. The project is carrying out by the Laboratory of Chemoinformatics by Pr. A. Varnek, in collaboration with Dr. V. Solov'ev (Russian Ac. Sc.) and Dr. I. Tetko (Natl. Ac. Sc. Ukraine).

The following software tools have been developed in the framework of the ISIDA project:

• EdChems : editor of 2D structures ()
• EdiSDF : database management (download a DEMO version) ()
• CombiLib : generation of combinatorial virtual libraries. ()

Structure – property modelling tools based on the Substructural Molecular Fragment method:

• Clustering module : to split structurally diverse dataset into congener sub-sets. ()
• QSPR module : involving multilinear regressions, k-nearest neigbors technique, neural networks, support vector machine to build structure-property models. ()
• Knowledge Base : to store QSPR models, then to apply them to screen large datasets. ()

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