Rational Principles of Compound Selection for Combinatorial Library Design

Author(s): Alexander Tropsha, Weifan Zheng.

Journal Name: Combinatorial Chemistry & High Throughput Screening

Volume 5 , Issue 2 , 2002

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Abstract:

It is practically impossible in a short period of time to synthesize and test all compounds in any large exhaustive chemical library. We discuss rational approaches to selecting representative subsets of virtual libraries that help direct experimental synthetic efforts for both targeted and diverse library design. For targeted library design, we consider principles based on the similarity to lead molecules. In the case of diverse library design, we discuss algorithms aimed at the selection of both diverse and representative subsets of the entire chemical library space. We illustrate methodologies with several practical examples.

Keywords: morphine, met-enkephalin, simulated annealing guided evaluation(sage)

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Article Details

VOLUME: 5
ISSUE: 2
Year: 2002
Page: [111 - 123]
Pages: 13
DOI: 10.2174/1386207024607400
Price: $58