ИСТИНА

Here we report about Substructural Molecular Fragments (SMF) as descriptors for QSPR modeling, their application for ensemble QSPR modeling with combined applicability domain approach, and some tools for compound design and property optimization on the basis of SMF and their contributions in individual models. QSPR modeling with SMF descriptors is performed using computer programs and tools, which were developed for Windows operating systems: the ISIDA/QSPR program for Ensemble Multiple Linear Regression Analysis for QSPR modeling, data manager EdiSDF, which is editor of MDL Structure Data Files and 2D sketcher EdChemS, which is editor of 2D chemical structures. The programs have been developed in the framework of the ISIDA project. It is collaborative project between the Laboratory of Chemoinformatics under the direction of Prof. A. Varnek and the Laboratory of New Physico-Chemical Problems under the direction of Academician Aslan Tsivadze. The programs are available for the end users on the web sites via the internet: http://infochim.u-strasbg.fr/spip.php?rubrique53 or http://vpsolovev.ru/programs/.