Methods for docking small molecules to macromolecules: a user's perspective. 2. Applications.
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.
Valérie
V
Campagna-Slater
Eric
E
Therrien
Nathanael
N
Weill
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. nicolas.moitessier@mcgill.ca.
Nicolas
N
Moitessier
D055808:Drug Discovery; D046911:Macromolecular Substances / Q000138:chemical synthesis / Q000737:chemistry / Q000494:pharmacology; D008958:Models, Molecular; D004364:Pharmaceutical Preparations / Q000737:chemistry*; D011506:Proteins / Q000037:antagonists & inhibitors / Q000737:chemistry*; D054852:Small Molecule Libraries / Q000138:chemical synthesis / Q000737:chemistry* / Q000494:pharmacology
D046911:Macromolecular Substances; D004364:Pharmaceutical Preparations; D011506:Proteins; D054852:Small Molecule Libraries