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Effective virtual screening relies on our ability to make accurate prediction of protein‐ligand binding, which remains a great challenge. In this work, utilizing the molecular‐mechanics Poisson‐Boltzmann (or Generalized Born) surface area approach, we have evaluated the binding affinity of a set of 156 ligands to seven families of proteins, trypsin β, thrombin α, cyclin‐dependent kinase (CDK), cAMP‐dependent...
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