High quality binding modes in docking ligands to proteins.

  title={High quality binding modes in docking ligands to proteins.},
  author={Boris Gorelik and Amiram Goldblum},
  volume={71 3},
Multiple near-optimal conformations of protein-ligand complexes provide a better chance for accurate representation of biomolecular interactions, compared with a single structure. We present ISE-dock--a docking program which is based on the iterative stochastic elimination (ISE) algorithm. ISE eliminates values that consistently lead to the worst results, thus optimizing the search for docking poses. It constructs large sets of such poses with no additional computational cost compared with… CONTINUE READING
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