A 3D-QSAR-driven approach to binding mode and affinity prediction

Paolo Tosco; Thomas Balle

doi:10.1021/ci200411s

A 3D-QSAR-driven approach to binding mode and affinity prediction

Paolo Tosco, Thomas Balle

Publikation: Bidrag til tidsskrift › Tidsskriftartikel › Forskning › peer review

33 Citationer (Scopus)

Abstract

A method for predicting the binding mode of a series of ligands is proposed. The procedure relies on three-dimensional quantitative structure-activity relationships (3D-QSAR) and does not require structural knowledge of the binding site. Candidate alignments are automatically built and ranked according to a consensus scoring function. 3D-QSAR analysis based on the selected binding mode enables affinity prediction of new drug candidates having less than 10 rotatable bonds.

Originalsprog	Engelsk
Tidsskrift	Journal of Chemical Information and Modeling
Vol/bind	52
Udgave nummer	2
Sider (fra-til)	302-307
ISSN	1549-9596
DOI	https://doi.org/10.1021/ci200411s
Status	Udgivet - 2012

Emneord

Det tidligere Farmaceutiske Fakultet

Adgang til dokumentet

10.1021/ci200411s

Citationsformater

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