Titlebook: Computer-Aided Drug Design; Dev Bukhsh Singh Book 2020 The Editor(s) (if applicable) and The Author(s), under exclusive license to Springe

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Molecular Modeling of Proteins: Methods, Recent Advances, and Future Prospects,e approach of molecular modeling is based on the understanding of algorithms of protein structure prediction. This chapter illustrates the salient features of molecular modeling methods for a reliable and accurate structure prediction of the proteins in the field of drug designing.

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Cavity/Binding Site Prediction Approaches and Their Applications,l titration calorimetry are used to determine the binding site of proteins. For drug discovery, it is inevitable to use high throughput screening of binding sites of proteins, and computational methods give an efficient and cost-effective way of analyzing the same. Several algorithms, tools, and sof

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Database Resources for Drug Discovery,ule equivalence among databases is not possible. Advances in methodology to find molecules with a similar structure are now possible due to the hyperlinking of similar molecules in various databases. This chapter discusses the chemical and molecular target databases in detail, which play a vital rol

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,Molecular Dynamics Simulation of Protein and Protein–Ligand Complexes,ER, CHARMM-GUI, and NAMD are the most widely used methods for MD simulation that can provide precise information on the motions and flexibility of a protein, which contributes to the interaction dynamics of protein–ligand complexes. MD simulation has several other practical applications in diverse r

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Computational Screening Techniques for Lead Design and Development,perties, and the predictive equation has been derived for the assessment of the biological response of a compound using molecular descriptors. Bioinformatics and Cheminformatics database in houses several million of compounds with similar architecture and biological properties. Screening and identif

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Advances in Pharmacophore Modeling and Its Role in Drug Designing,g these techniques as well as variations of these techniques, millions of compounds can be screened in a matter of hours to shortlist actives. Variations might be based on building a pharmacophore by the energy contribution of features in a single molecule against a specific target. Otherwise, based