Virtual Screening. Principles, Challenges, And Practical Guidelines

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RUR 16747.50
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Drug discovery is all about finding small molecules that interact in a desired way with larger molecules, namely proteins and other macromolecules in the human body

Alternatively, if active ligands are already available, molecular similarity searches can be used to find new molecules

Clearly divided into four major sections, the first provides a detailed description of the methods required for and applied in virtual screening, while the second discusses the most important challenges in order to improve the impact and success of this technique

If the three-dimensional structures of both the small and large molecule are known, their interaction can be tested by computer simulation with a reasonable degree of accuracy

It is both a desktop reference and practical guide to virtual screening applications in drug discovery, offering a comprehensive and up-to-date overview

The third and fourth, practical parts contain practical guidelines and several case studies covering the most important scenarios for new drug discovery, accompanied by general guidelines for the entire workflow of virtual screening studies

This virtual screening can even be applied to compounds that have yet to be synthesized, as opposed to real screening that requires cost- and labor-intensive laboratory testing with previously synthesized drug compounds

Throughout the text, medicinal chemists from academia, as well as from large and small pharmaceutical companies report on their experience and pass on priceless practical advice on how to make best use of these powerful methods.

Unique in its focus on the end user, this is a real how to book that does not presuppose prior experience in virtual screening or a background in computational chemistry

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