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A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs
Author(s) -
Bacilieri Magdalena,
Paoletta Silvia,
Basili Serena,
Fanton Marco,
Moro Stefano
Publication year - 2011
Publication title -
molecular informatics
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.481
H-Index - 68
eISSN - 1868-1751
pISSN - 1868-1743
DOI - 10.1002/minf.201100060
Subject(s) - quantitative structure–activity relationship , camptothecin , conformational isomerism , topoisomerase , chemistry , docking (animal) , stereochemistry , computational biology , computational chemistry , biological system , computer science , artificial intelligence , combinatorial chemistry , molecule , dna , biology , organic chemistry , biochemistry , medicine , nursing
In the present paper, we are interested to explore if the application of docking‐driven conformational analysis could increase the goodness of 3D‐QSAR statistical models, as alternative approach to a conventional ligand‐based conformer generation. In particular, we have selected as peculiar key‐study an ensemble of Camptothecin (CPT) analogs classified as human DNA Topoisomerase I (Top1) selective inhibitors. The CPT analogs dataset has been recently analyzed by Hansch and Verma using a classical 2D‐QSAR study.