title: Use of mathematical structural invariants in analyzing combinatorial libraries: a case study with psoralen derivatives.
abstract: In this paper, calculated topological indices have been used to cluster a large virtual library of 12⁵ psoralen derivatives into 25 clusters in an effort to select a subset of mutually dissimilar structures from a large collection of molecules. Inspection of the 25 structures, one closest to the respective centroid of each cluster, shows that the molecules are structurally more diverse as compared to a subset of 25 selected randomly. It is expected that such methods based on easily calculated descriptors may find applications in new drug discovery from the analysis of libraries of interesting lead compounds.
authors.affiliation: Natural Resources Research Institute, University of Minnesota, 5013 Miller Trunk Highway, Duluth, MN 55811, USA. sbasak@nrri.umn.edu
authors.forename: Subhash C
authors.initials: SC
authors.lastname: Basak
authors.forename: Denise
authors.initials: D
authors.lastname: Mills
authors.forename: Brian D
authors.initials: BD
authors.lastname: Gute
authors.forename: Alexandru T
authors.initials: AT
authors.lastname: Balaban
authors.forename: Kanika
authors.initials: K
authors.lastname: Basak
authors.forename: Gregory D
authors.initials: GD
authors.lastname: Grunwald
mesh_terms: D020650:Combinatorial Chemistry Techniques / Q000379:methods*; D019295:Computational Biology; D017076:Computer-Aided Design; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods; D011564:Furocoumarins / Q000737:chemistry*; D008956:Models, Chemical; D025341:Principal Component Analysis; D054852:Small Molecule Libraries
chemical_list: D011564:Furocoumarins; D054852:Small Molecule Libraries