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

Publikation: Bidrag til tidsskriftTidsskriftartikelForskningfagfællebedømt

Paolo Tosco, Thomas Balle

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.
OriginalsprogEngelsk
TidsskriftJournal of Chemical Information and Modeling
Vol/bind52
Udgave nummer2
Sider (fra-til)302-307
ISSN1549-9596
DOI
StatusUdgivet - 2012

ID: 37536555