Titlebook: Chemical Library Design; Joe Zhongxiang Zhou Book 2011 Springer Science+Business Media, LLC 2011 Chemoinformatics.Combinatorial libraries.

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The Design, Annotation, and Application of a Kinase-Targeted Libraryjority of the active kinase inhibitor series. To further assist kinase projects in triaging KTL screen hits, we also developed a methodology to systematically annotate known kinase inhibitors in the KTL with regard to their binding modes.

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Docking Methods for Structure-Based Library Design to the docking technique and explain the methodology behind several docking-based library design methods. This chapter also aims to guide the novice computational practitioner by laying out the general steps involved for such an exercise. Selected successful case studies conclude this chapter.

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Structure-Based and Property-Compliant Library Design of 11β-HSD1 Adamantyl Amide Inhibitorsing our proprietary PGVL (Pfizer Global Virtual Library) Hub is discussed in conjunction with the structure-based component of the library design using our in-house docking tool AGDOCK. The docking simulations were based on a piecewise linear potential energy function in combination with an efficien

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https://doi.org/10.1007/978-981-97-4182-3ples of successful applications of both approaches for virtual screening to illustrate their utility. We suggest that the expert use of both QSAR and pharmacophore models, either independently or in combination, enables users to achieve targeted libraries enriched with experimentally confirmed hit c