Molecular Property Diagnostic Suite

The Molecular Property Diagnostic Suite (MPDS) is an open-source drug discovery initiative, where a user will have unfettered access to all the computational methods that are required to conduct research in computational drug discovery. Increasing costs of commercial software led to a situation where a number of researchers in academic groups, especially those from the underprivileged sections, are unable to engage in research. This open-source platform has the following modules: a) data library; b) data processing; c) data analysis and d) advanced modules.

Another novel feature of the MPDS is that it aims to customize the tools for a given disease, as disease different diseases warrant unique methodologies. So far, the following disease specific web portals are operational: Tuberculosis, Diabetes Mellitus and COVID-19. While Non-alcoholic fatty liver disease (NAFLD), Metabolic Disorder (MD), HIV, Breast cancer and Neurodegenerative disorder are in the pipeline. Among them, the compound library is an important module with several novel features useful in conducting drug discovery research from computational chemistry and chemoinformatics perspective.