A Novel Generalized 3D-QSAR Model of Camptothecin Analogs.
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.
['Bacilieri|Magdalena|M|', 'Paoletta|Silvia|S|', 'Basili|Serena|S|', 'Fanton|Marco|M|', 'Moro|Stefano|S|']
3D-QSAR Conformational analysis Autocorrelation Molecular Electrostatic Potential (autoMEP) Campt Molecular docking