ИСТИНА

The ISIDA_QSPR program realizes Multiple Linear Regression (MLR) analysis involving ISIDA Substructure Molecular Fragment (SMF) descriptors. The program uses Structure-Data Files as input data for automatic generation of fragment descriptors derived from 2D chemical structures. Ensemble modeling workflow implemented into the program includes (i) generation of a great number of individual QSPR models, (ii) selection of the most relevant ones and (iii) their consensus application to a test set compounds. The ISIDA_QSPR graphical interface pilotes this workflow and supports analysis of the obtained results. It runs under the Windows operating system. The Consensus Predictor tool realizes property predictions and virtual screening using previously obtained consensus models. It can be used as a convenient tools for design of new compounds with desired properties.