A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs | Zendy

Bacilieri Magdalena | Zendy; Paoletta Silvia | Zendy; Basili Serena | Zendy; Fanton Marco | Zendy; Moro  Stefano | Zendy

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A Novel Generalized 3D‐QSAR Model of Camptothecin Analogs

Author(s) -

Bacilieri Magdalena,

Paoletta Silvia,

Basili Serena,

Fanton Marco,

Moro Stefano

Publication year - 2011

Publication title -

molecular informatics

Language(s) - English

Resource type - Journals

SCImago Journal Rank - 0.481

H-Index - 68

eISSN - 1868-1751

pISSN - 1868-1743

DOI - 10.1002/minf.201100060

Subject(s) - quantitative structure–activity relationship , camptothecin , chemistry , conformational isomerism , topoisomerase , stereochemistry , docking (animal) , computational biology , computational chemistry , biological system , molecule , dna , biology , biochemistry , organic chemistry , medicine , nursing

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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