- Poster presentation
- Open Access
Exploiting solvent effects in drug design and optimization
Journal of Cheminformatics volume 6, Article number: P43 (2014)
Upon ligand binding, solvent molecules around the binding pocket and the ligand become displaced or rearranged. These desolvation energies can be a significant portion of the total binding energy, and thus represent opportunities for ligand design. Computing desolvation energetics typically requires lengthy simulations, but this talk presents a fast and easy-to-use method (3D-RISM) which computes desolvation energies in minutes, without using explicit simulations. Application to ligand optimization is demonstrated using case studies.
Luchko T, Gusarov S, Roe DR, Simmerling C, Case DA, Tuszynski J, Kovalenko A: Three-dimensional molecular theory of solvation coupled with molecular dynamics in Amber. J Chem Theory Comput. 2010, 6: 607-624. 10.1021/ct900460m.
Kovalenko , Hirata F: Self-consistent description of a metal-water interface by the Kohn-Sham density functional theory and the three-dimensional reference interaction site model. J Chem Phys. 1999, 110: 10095-10112. 10.1063/1.478883.
Rights and permissions
Open Access This article is licensed under a Creative Commons Attribution 4.0 International License, which permits use, sharing, adaptation, distribution and reproduction in any medium or format, as long as you give appropriate credit to the original author(s) and the source, provide a link to the Creative Commons licence, and indicate if changes were made.
The images or other third party material in this article are included in the article’s Creative Commons licence, unless indicated otherwise in a credit line to the material. If material is not included in the article’s Creative Commons licence and your intended use is not permitted by statutory regulation or exceeds the permitted use, you will need to obtain permission directly from the copyright holder.
To view a copy of this licence, visit https://creativecommons.org/licenses/by/4.0/.
About this article
Cite this article
Truchon, JF., Grabowski, K., Sander, B. et al. Exploiting solvent effects in drug design and optimization. J Cheminform 6 (Suppl 1), P43 (2014). https://doi.org/10.1186/1758-2946-6-S1-P43
- Binding Energy
- Ligand Binding
- Solvent Molecule
- Binding Pocket
- Solvent Effect