title: Expanding the medicinally relevant chemical space with compound libraries.
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.
authors.affiliation: Torrey Pines Institute for Molecular Studies, 11350 SW Village Parkway, Port St. Lucie, FL 34987, USA.
authors.forename: Fabian
authors.initials: F
authors.lastname: López-Vallejo
authors.forename: Marc A
authors.initials: MA
authors.lastname: Giulianotti
authors.forename: Richard A
authors.initials: RA
authors.lastname: Houghten
authors.forename: José L
authors.initials: JL
authors.lastname: Medina-Franco
mesh_terms: D001688:Biological Products / Q000737:chemistry*; D002626:Chemistry, Pharmaceutical; D020650:Combinatorial Chemistry Techniques / Q000379:methods* / Q000706:statistics & numerical data; D062313:Databases, Pharmaceutical; D055808:Drug Discovery / Q000379:methods*; D008516:Medicine, Chinese Traditional; D008968:Molecular Conformation; D008970:Molecular Weight; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000737:chemistry*; D013329:Structure-Activity Relationship
chemical_list: D001688:Biological Products; D004364:Pharmaceutical Preparations; D054852:Small Molecule Libraries