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

Research output: Contribution to journalJournal articleResearchpeer-review

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.
Original languageEnglish
JournalJournal of Chemical Information and Modeling
Volume52
Issue number2
Pages (from-to)302-307
ISSN1549-9596
DOIs
Publication statusPublished - 2012

ID: 37536555