Titlebook: Biophysical and Computational Tools in Drug Discovery; Anil Kumar Saxena Book 2021 The Editor(s) (if applicable) and The Author(s), under

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Role of Mass Spectrometry in Modern Herbal Drug Research,re describing the applications. Coupling GC or LC with MS results in separation of the components prior to detection by MS resulting in enhanced sensitivity and specificity. The two approaches for metabolite analysis are: (1) targeted analysis of one or two marker compounds and (2) untargeted analys

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Relativistic Quantum Chemical and Molecular Dynamics Techniques for Medicinal Chemistry of Bioinorgrugs for tuberculosis. We have also considered a variety of actinide complexes of interest in predictive toxicology and environmental bioremediation elucidating detailed mechanisms of interactions of uranyl and plutonyl ions with human serum protein transferrin and related microbial complexes of act

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Ligand- and Structure-Based Virtual Screening in Drug Discovery,ormation of the active chemical space helps in making reasonable decisions for the ligand selection. However, the limitations in scoring functions and incorrect pose prediction may result in the inaccurate SB models of limited performance in VS experiments. Various factors interplay in the developme

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A Rapid Computational Screening of Millions of Molecules to Identify Sequence-Specific DNA Minor GrSDD (.pid .creening of .NA-.rug) is one such utility which utilizes physicochemical properties associated with DNA as well as groove binders to rapidly scan a large library of molecules. The methodology is developed using 30 DNA-drug complexes (. = 0.85) and, when tested on 18 DNA-drug complexes, yi