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.

A Novel Generalized 3D-QSAR Model of Camptothecin Analogs

BACILIERI, MAGDALENA;PAOLETTA, SILVIA;BASILI, SERENA;FANTON, MARCO;MORO, STEFANO
2011

Abstract

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.
2011
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Utilizza questo identificativo per citare o creare un link a questo documento: https://hdl.handle.net/11577/2487623
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