Title:Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications
VOLUME: 20 ISSUE: 20
Author(s):Valerie Campagna-Slater, Eric Therrien, Nathanael Weill and Nicolas Moitessier
Affiliation:Department of Chemistry, McGill University, 801 Sherbrooke St W, Montreal, Qc, Canada H3A 0B8 and Molecular Forecaster Inc., 969 Marc-Aurele Fortin, Laval, Qc, Canada, H7L 6H9.
Keywords:Docking, structure based drug design, applications, virtual screening, fragment-based drug discovery.
Abstract:A large number of research articles describe novel methodologies of docking and/or scoring methods. An even larger number
of publications report the successful use of these methods in the identification of novel hit molecules. What is less documented is the application
of docking methods in other areas. We review herein the application of docking methods to not only hit identification but also to
de novo design, fragment-based drug discovery, lead optimization, metabolism prediction, off-target binding, selectivity, protein structure
prediction and drug-drug interaction.
