Use of mathematical structural invariants in analyzing combinatorial libraries: a case study with psoralen derivatives.

Subhash C. Basak, Denise Mills, Brian D. Gute, Alexandru T. Balaban, Kanika Basak, Gregory D. Grunwald

Research output: Contribution to journalArticlepeer-review

14 Scopus citations

Abstract

In this paper, calculated topological indices have been used to cluster a large virtual library of 12 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.

Original languageEnglish (US)
Pages (from-to)240-251
Number of pages12
JournalCurrent computer-aided drug design
Volume6
Issue number4
StatePublished - Dec 2010

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