Implicit solvent binding affinity models are an attractive alternative to explicit solvent double decoupling methods due to their computational efficiency and versatility. However, these models are often inaccurate because they lack the first shell solvation effects that modulate the binding process. To overcome these issues, we have developed an approach using the binding energy distribution analysis method (BEDAM) and the AGBNP2 implicit solvent model, which includes the effects of water displacement during binding based on solvation thermodynamic data from explicit solvent simulations. In this work, we apply this methodology to estimate the binding affinities of ligands to the D3 dopamine receptor drug target.

Making a splash in implicit solvent: Application of inhomogeneous solvation theory and continuum solvation to protein-ligand affinity predictions

254th National Meeting (2017)

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