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 language | English (US) |
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Pages (from-to) | 718-726 |
Number of pages | 9 |
Journal | Drug Discovery Today |
Volume | 17 |
Issue number | 13-14 |
DOIs | |
State | Published - Jul 2012 |
Externally published | Yes |
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.