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  • Poster presentation
  • Open Access

Exploiting solvent effects in drug design and optimization

  • 1,
  • 2,
  • 2 and
  • 3Email author
Journal of Cheminformatics20146 (Suppl 1) :P43

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

  • Published:

Keywords

  • Binding Energy
  • Ligand Binding
  • Solvent Molecule
  • Binding Pocket
  • Solvent Effect

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, Laval, H7V 4A7, Canada
(2)
Chemical Computing Group, Köln, 50672, Germany
(3)
Chemical Computing Group, Montreal, H3A 2R7, Canada

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
  2. 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.View ArticleGoogle Scholar

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