Molecular Property Diagnostic Suite (MPDS)

The Molecular Property Diagnostic Suite (MPDS) is conceptualized to assess and estimate the multifarious aspects of any given molecule, in order to diagnose their potential application as drug, material, catalysts, pesticide, perfume etc.

The MPDS platform for a given disease, besides providing molecular modelling tools, chemo- and bioinformatics data, also combines genetic, epigenetic, pharmacogenomic and metabolomics data. MPDS consists of disease-independent and disease-dependent modules which are structured into data library (target library, compound library, fragment library, literature, gene library and pathway information), data processing (file format conversion, descriptor calculation, statistical tools and machine learning tools), data analysis (QSAR, docking, drug-likeness filter, and visualization tool, biological potential prediction) and advanced modules (disease-disease interaction, big data analytics in chemistry and healthcare, predictive computing and multi-scale modelling).