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.
TidsskriftJournal of Chemical Information and Modeling
Udgave nummer2
Sider (fra-til)302-307
StatusUdgivet - 2012

ID: 37536555