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 |
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Tidsskrift | Journal of Chemical Information and Modeling |
Vol/bind | 52 |
Udgave nummer | 2 |
Sider (fra-til) | 302-307 |
ISSN | 1549-9596 |
DOI | |
Status | Udgivet - 2012 |
Emneord
- Det tidligere Farmaceutiske Fakultet