A Knowledge Based Approach to Drug Repurposing for Socially Important and Rare Diseases
RSF - DST Project # 16-45-02012 - INT/RUS/RSF/12

SAR Creator provides the tool for input and storage of information about structure and properties of compounds’ set. The user may input structural formula of drug-like molecule drawing it with Marvin JS chemical editor, or by pasting the appropriate SMILES code, ChEMBL ID or INCHI Key. Then, the data on biological activity may be added to this structure, and the results may be saved in the database. Set of compounds may be stored as a “Group” (e.g., HIV-1 reverse transcriptase inhibitors). When all planned information is already input and stored in the database, the user may generate the corresponding SDF file. That SDF file may be further used either for prediction of activity/property of the studied molecules or for updating & extending of the training sets used in Way2Drug predictive tools. Analysis of SAR information from the specific training sets leads to increase in the accuracy and reliability of prediction in the particular chemical & biological field of research.