A combinatorial algorithm for calculating ligand binding

  title={A combinatorial algorithm for calculating ligand binding},
  author={F. S. Kuhl and Gordon M. Crippen and Donald K. Friesen},
  journal={Journal of Computational Chemistry},
We consider the problem of predicting the mode of binding of a small molecule to a receptor site on a protein. One plausible approach, given a rigid molecule and its geometry, is to search directly for the orientation in space that maximizes the degree of contact. The computation time required for such a naive procedure is proportional to n3m3, where n is the number of points in the site where binding can occur, and m is the number of atoms in the ligand. We give an alternative, combinatorial… 
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  • G. Crippen
  • Chemistry, Biology
    Molecular pharmacology
  • 1982
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