The maximal affinity of ligands.

  title={The maximal affinity of ligands.},
  author={Irwin D. Kuntz and Kai Chen and Kim A. Sharp and Peter A. Kollman},
  journal={Proceedings of the National Academy of Sciences of the United States of America},
  volume={96 18},
We explore the question of what are the best ligands for macromolecular targets. A survey of experimental data on a large number of the strongest-binding ligands indicates that the free energy of binding increases with the number of nonhydrogen atoms with an initial slope of approximately -1.5 kcal/mol (1 cal = 4.18 J) per atom. For ligands that contain more than 15 nonhydrogen atoms, the free energy of binding increases very little with relative molecular mass. This nonlinearity is largely… CONTINUE READING
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