Blind prediction of host-guest binding affinities: a new SAMPL3 challenge

  title={Blind prediction of host-guest binding affinities: a new SAMPL3 challenge},
  author={Hari S. Muddana and C. Daniel Varnado and Christopher W. Bielawski and Adam R. Urbach and Lyle Isaacs and Matthew T. Geballe and Michael K. Gilson},
  journal={Journal of computer-aided molecular design},
  volume={26 5},
The computational prediction of protein-ligand binding affinities is of central interest in early-stage drug-discovery, and there is a widely recognized need for improved methods. Low molecular weight receptors and their ligands--i.e., host-guest systems--represent valuable test-beds for such affinity prediction methods, because their small size makes for fast calculations and relatively facile numerical convergence. The SAMPL3 community exercise included the first ever blind prediction… CONTINUE READING
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