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Volume 6 Supplement 1

9th German Conference on Chemoinformatics

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Exploiting solvent effects in drug design and optimization

Journal of Cheminformatics volume 6, Article number: P43 (2014) Cite this article

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.

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.

    Article  CAS  Google 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.

    Article  CAS  Google Scholar 

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Authors and Affiliations

  1. Vertex, Laval, H7V 4A7, Canada

    Jean-Francois Truchon

  2. Chemical Computing Group, Köln, 50672, Germany

    Kristina Grabowski & Barbara Sander

  3. Chemical Computing Group, Montreal, H3A 2R7, Canada

    Alain Ajamian

Authors
  1. Jean-Francois Truchon
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  2. Kristina Grabowski
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  3. Barbara Sander
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  4. Alain Ajamian
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Corresponding author

Correspondence to Alain Ajamian.

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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

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

Keywords

Journal of Cheminformatics

ISSN: 1758-2946

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