Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications

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:

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.

Cite this article as:

Campagna-Slater Valerie, Therrien Eric, Weill Nathanael and Moitessier Nicolas, Methods for Docking Small Molecules to Macromolecules: A User’s Perspective. 2. Applications, Current Pharmaceutical Design 2014; 20 (20) . https://dx.doi.org/10.2174/13816128113199990606