Virtual Screening In Drug Discovery,Used

Virtual Screening In Drug Discovery,Used

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Virtual screening can reduce costs and increase hit rates for lead discovery by eliminating the need for robotics, reagent acquisition or production, and compound storage facilities. The increased robustness of computational algorithms and scoring functions, the availability of affordable computational power, and the potential for timely structural determination of target molecules, have provided new opportunities for virtual screening, and made it more practical. Why then, isnt everyone using virtual screening? Examining the scope and limitations of this method, Virtual Screening in Drug Discovery explores the algorithms involved and how to actually use them.Part I offers perspectives on both ligandbased and dockingbased virtual screens. The authors of these chapters frame many of the challenges currently facing the field. Part II considers the choice of compounds that are best suited as drug leads. Part III discusses ligandbased approaches, including descriptorbased similarity, traditional pharmacophore searching, and similarity based 3Dpharmacophore fingerprints. The final two sections are devoted to molecular docking. Part IV outlines some important and practical considerations relating to the energetics of proteinligand binding and targetsite topography, whereas specific docking algorithms and strategies are discussed in Part V.Notwithstanding this list of subjects, the book does not overwhelm you with more information than you needmany of the strategies outlined will transcend the specifics of any given method. Nor does the book purport to offer single best ways to use the programs. What it does is provide a snapshot of virtual screening that gives you easy access to strategies and techniques for lead discovery.Daniel E. Levy, editor of the Drug Discovery Series, is the founder of DEL BioPharma, a consulting service for drug di

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