TY - JOUR
T1 - Use of mathematical structural invariants in analyzing combinatorial libraries
T2 - a case study with psoralen derivatives.
AU - Basak, Subhash C.
AU - Mills, Denise
AU - Gute, Brian D.
AU - Balaban, Alexandru T.
AU - Basak, Kanika
AU - Grunwald, Gregory D.
PY - 2010/12
Y1 - 2010/12
N2 - 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.
AB - 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.
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M3 - Article
C2 - 20883202
AN - SCOPUS:79952278508
SN - 1573-4099
VL - 6
SP - 240
EP - 251
JO - Current computer-aided drug design
JF - Current computer-aided drug design
IS - 4
ER -