Volume 6 Supplement 1

9th German Conference on Chemoinformatics

Open Access

Exploiting solvent effects in drug design and optimization

  • Jean-Francois Truchon1,
  • Kristina Grabowski2,
  • Barbara Sander2 and
  • Alain Ajamian3Email author
Journal of Cheminformatics20146(Suppl 1):P43

https://doi.org/10.1186/1758-2946-6-S1-P43

Published: 11 March 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.

Authors’ Affiliations

(1)
Vertex
(2)
Chemical Computing Group
(3)
Chemical Computing Group

References

  1. 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.View ArticleGoogle Scholar
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Copyright

© Truchon et al; licensee Chemistry Central Ltd. 2014

This article is published under license to BioMed Central Ltd. This is an Open Access article distributed under the terms of the Creative Commons Attribution License (http://creativecommons.org/licenses/by/2.0), which permits unrestricted use, distribution, and reproduction in any medium, provided the original work is properly cited. The Creative Commons Public Domain Dedication waiver (http://creativecommons.org/publicdomain/zero/1.0/) applies to the data made available in this article, unless otherwise stated.