A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs

descriptionPublicationkeyboard_double_arrow_right Article 01 Dec 2011 Italy English Publisher:WileyJournal:Molecular Informatics, volume 30, pages 927-938 (issn: 1868-1743, eissn: 1868-1751,

Copyright policy )Funded by:MIUR | unidentified

Authors: BACILIERI, MAGDALENA; PAOLETTA, SILVIA; BASILI, SERENA; FANTON, MARCO; MORO, STEFANO;

doi: 10.1002/minf.201100060

pmid: 27468148

handle: 11577/2487623

A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs

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Abstract

AbstractIn 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.

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Italy

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University of Padua
Italy

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