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Exploiting solvent effects in drug design and optimization

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.

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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

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