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Andrew Pottering: Ensemble-Based Steered Molecular Dynamics Predicts Relative Residence Time of A2A Receptor Binders

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This paper describes a computational method that predicts how long a drug remains bound to its target (residence time). We used the change in solvation energy of the drug as a predicator of this value.

Drug-target residence time, the length of time for which a small molecule stays bound to its receptor target, has increasingly become a key property for optimisation in drug discovery programs. However, its in silico prediction has proven difficult.

Here we describe a method, using atomistic ensemble-based steered molecular dynamics (SMD), to observe the dissociation of ligands from their target G protein-coupled receptor in a time scale suitable for drug discovery. (Click here to read full publication