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 targetanalysis 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 toolsfor 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.

This paper deals with hydrogen storage properties of Ti-V based BCC solid solution incorporated with Fe. The alloy with composition Ti₂FeV was prepared by arc melting method. X-ray diffraction (XRD) and energy dispersive X-ray analysis studies confirmed formation of solid solution phase with uniform composition and BCC structure. SEM studies revealed the formation of irregular shaped particles with size in the range of few microns up on hydrogenation of the parent alloy. The alloy shows maximum hydrogen storage capacity of 3.41 wt.% at 20 bar and 303 K and the thermodynamic parameters established near roomtemperature suitability of the alloy for solid state hydrogen storage applications. Hydrogenation kinetics is found to be quite fast and detailed kinetic analysis were done to underscore the hydrogenation mechanism. Activation energy during the initial stage of hydrogenation is found to be 30.8 kJ/mol. The value decreases to14.4 kJ/mol for extended duration of hydrogenation, and this is explained based on difference in rate determining steps existing at different time scales