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- W1583304517 endingPage "378" @default.
- W1583304517 startingPage "337" @default.
- W1583304517 abstract "Combinatorial chemistry is an important component of medicinal chemistry in the generation of leads and the subsequent generation of drug candidates. The synthetic methodology provides the potential to generate many hundreds of thousands of compounds based around a single scaffold or template. In this chapter we explore the role that computational library design plays to ensure that the synthesized compounds satisfy appropriate goals for drug or lead-likeness, target focus, and diversity. We discuss the whole library design process: prioritization of chemistry ideas, initial reagent filtering, computation of design objectives for diverse and focused libraries, and selection of a combinatorial sub-library to meet the design goals. The multi-objective nature of the design task requires algorithms that allow the chemist to make rational decisions about which reagents to select and the final library to synthesize. Thus, design algorithms have evolved over time to meet these needs from approaches that present a single solution that satisfies a weighted sum fitness function to multi-objective designs that return a family of equivalent solutions. This paradigm shift enables the medicinal chemist to employ their domain knowledge in selecting the library to make. Several examples are presented that show how libraries can be targeted to specific proteins or families of related proteins and designed to meet developability goals." @default.
- W1583304517 created "2016-06-24" @default.
- W1583304517 creator A5079075074 @default.
- W1583304517 date "2007-01-01" @default.
- W1583304517 modified "2023-10-16" @default.
- W1583304517 title "Library Design: Reactant and Product-Based Approaches" @default.
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