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A Novel Generalized 3D-QSAR Model of Camptothecin Analogs
Magdalena Bacilieri1, Silvia Paoletta1, Serena Basili1
1Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
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.
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