SKATE: A docking program that decouples systematic sampling from scoring

  title={SKATE: A docking program that decouples systematic sampling from scoring},
  author={Jianwen A. Feng and Garland R. Marshall},
  journal={Journal of computational chemistry},
  volume={31 14},
SKATE is a docking prototype that decouples systematic sampling from scoring. This novel approach removes any interdependence between sampling and scoring functions to achieve better sampling and, thus, improves docking accuracy. SKATE systematically samples a ligand's conformational, rotational and translational degrees of freedom, as constrained by a receptor pocket, to find sterically allowed poses. Efficient systematic sampling is achieved by pruning the combinatorial tree using aggregate… CONTINUE READING
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Mathematics and Computational Concepts in Chemistry

  • I. Motoc, R. A. Dammkoehler, G. R. Marshall
  • Ellis Horwood: Chichester,
  • 1986

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