Assessing therapeutic potential of molecules: molecular property diagnostic suite for tuberculosis (𝐌𝐏𝐃𝐒^𝐓𝐁)

Molecular Property Diagnostic Suite ( MPDS^TB ) is a web tool ( http://mpds.osdd.net ) designed to assist the in silico drug discovery attempts towards Mycobacterium tuberculosis (Mtb). MPDS^TB tool has nine modules which are classified into data library (1–3), data processing (4–5) and data analysis (6–9). Module 1 is a repository of literature and related information available on the Mtb. Module 2 deals with the protein target analysis of the chosen disease area. Module 3 is the compound library consisting of 110.31 million unique molecules generated from public domain databases and custom designed search tools. Module 4 contains tools for chemical file format conversions and 2D to 3D coordinate conversions. Module 5 helps in calculating the molecular descriptors. Module 6 specifically handles QSAR model development tools using descriptors generated in the Module 5. Module 7 integrates the AutoDock Vina algorithm for docking, while module 8 provides screening filters. Module 9 provides the necessary visualization tools for both small and large molecules. The workflow-based open source web portal, MPDS^TB 1.0.1 can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular. Graphical Abstract SYNOPSIS: A web-based MPDS^TB Galaxy tool is developed for assessing therapeutic potential of molecules. MPDS^TB is categorized into Data Library, Data Processing and Data Analysis. It can be a potential enabler for scientists engaged in drug discovery in general and in anti-TB research in particular.