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• W2044778052 abstract "The use of small molecule libraries for fragment-based primary screening (FBS) is a well-known approach to identify protein binders in the low affinity range. However, the search, analysis, and selection of suitable screening fragments can be a lengthy process, because of the large number of compounds that must be analyzed for different levels of ring/substituents identification and submitted to selection/exclusion criteria based on their physicochemical properties. The purpose of the present work is to propose a strategy to identify substructures from databases of known drugs, which can be used as templates for the generation of libraries of “privileged fragments” that are able to provide high-quality hits. The entire process has been developed integrating Pipeline Pilot (Accelrys Inc., San Diego, CA; http://www.accelrys.com) native components and user-defined molecular files containing ISIS-like substructure query features (Symyx, San Ramon, CA; http://www.symyx.com). The method is effortless, easy to put in place, and fast enough to be iteratively applied to different sources of druglike compounds." @default.
• W2044778052 created "2016-06-24" @default.
• W2044778052 creator A5060886333 @default.
• W2044778052 creator A5071315709 @default.
• W2044778052 date "2008-11-08" @default.
• W2044778052 modified "2023-09-25" @default.
• W2044778052 title "Identification and Selection of “Privileged Fragments” Suitable for Primary Screening" @default.
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• W2044778052 doi "https://doi.org/10.1021/ci800219h" @default.
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