Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations

@article{Michel2010PredictionOP,
  title={Prediction of protein-ligand binding affinity by free energy simulations: assumptions, pitfalls and expectations},
  author={Julien Michel and Jonathan W. Essex},
  journal={Journal of computer-aided molecular design},
  year={2010},
  volume={24 8},
  pages={639-58}
}
Many limitations of current computer-aided drug design arise from the difficulty of reliably predicting the binding affinity of a small molecule to a biological target. There is thus a strong interest in novel computational methodologies that claim predictions of greater accuracy than current scoring functions, and at a throughput compatible with the rapid pace of drug discovery in the pharmaceutical industry. Notably, computational methodologies firmly rooted in statistical thermodynamics have… CONTINUE READING