Expanding the medicinally relevant chemical space with compound libraries

Fabian López-Vallejo, Marc A. Giulianotti, Richard A. Houghten, José L. Medina-Franco

Research output: Contribution to journalReview articlepeer-review

126 Scopus citations

Abstract

Analysis of marketed drugs and commercial vendor libraries used in high-throughput screening suggests that the medicinally relevant chemical space may be expanded to unexplored regions. Novel regions of the chemical space can be conveniently explored with structurally unique molecules with increased complexity and balanced physicochemical properties. As a case study, we discuss the chemoinformatic profile of natural products in the Traditional Chinese Medicine (TCM) database and a large collection assembled from 30 small-molecule combinatorial libraries with emphasis on assessing molecular complexity. The herein surveyed combinatorial libraries have been successfully used over the past 20 years to identify novel bioactive compounds across different therapeutic areas. Combinatorial libraries and natural products are suitable sources to expand the traditional relevant medicinal chemistry space.

Original languageEnglish (US)
Pages (from-to)718-726
Number of pages9
JournalDrug Discovery Today
Volume17
Issue number13-14
DOIs
StatePublished - Jul 2012
Externally publishedYes

Bibliographical note

Funding Information:
Authors thank Jacob Waddell for his assistance in performing part of the similarity calculations. This work was funded by the Multiple Sclerosis National Research Institute (J.L.M-F. and M.G.) and partially funded by the State of Florida, Executive Office of the Governor's Office of Tourism, Trade, and Economic Development.

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