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

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Liang Zhang,Tao Song,Hao Ding,Honghao Liu 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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Qianqian Wang,Anyu Wang,Xuefong Li,Shuren Liing 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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A converse of the Kuiper-Kuo theorem,ssemble the incoming search query molecule into a set of reactants and then uses reactant-level similarities into actual available starting materials to focus on a much smaller sub-region of the full virtual library compound space. This sub-region is then explicitly enumerated and searched via a sta

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1064-3745 tting optimal results.Authoritative and cutting-edge, Chemical Library Design is an ideal reference for all scientists seeking the technology needed to aid in the search for new and vital drugs.978-1-4939-6154-2978-1-60761-931-4Series ISSN 1064-3745 Series E-ISSN 1940-6029

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Lecture Notes in Electrical Engineeringutational approach for generating virtual libraries. The Free–Wilson methodology was applied to extract rules from two data sets containing compounds which were screened against either kinase or PDE gene family panels. The rules were used to make predictions for all compounds enumerated from their r

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