title: A Novel Generalized 3D-QSAR Model of Camptothecin Analogs.
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.
authors.affiliation: Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
authors.forename: Magdalena
authors.initials: M
authors.lastname: Bacilieri
authors.affiliation: Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
authors.forename: Silvia
authors.initials: S
authors.lastname: Paoletta
authors.affiliation: Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
authors.forename: Serena
authors.initials: S
authors.lastname: Basili
authors.affiliation: Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704.
authors.forename: Marco
authors.initials: M
authors.lastname: Fanton
authors.affiliation: Molecular Modeling Section (MMS), Department of Pharmaceutical Sciences, University of Padova, PD 35131, Italy phone/fax: +390498275704. stefano.moro@unipd.it.
authors.forename: Stefano
authors.initials: S
authors.lastname: Moro
keywords: 3D-QSAR; Autocorrelation Molecular Electrostatic Potential (autoMEP); Campt; Conformational analysis; Molecular docking