Self-focusing virtual screening with active design space pruning

  title={Self-focusing virtual screening with active design space pruning},
  author={David E. Graff and Matteo Aldeghi and Joseph A Morrone and Kirk E. Jordan and Edward O. Pyzer-Knapp and Connor W. Coley},
  journal={Journal of chemical information and modeling},
High-throughput virtual screening is an indispensable technique utilized in the discovery of small molecules. In cases where the library of molecules is exceedingly large, the cost of an exhaustive virtual screen may be prohibitive. Model-guided optimization has been employed to lower these costs through dramatic increases in sample efficiency compared to random selection. However, these techniques introduce new costs to the workflow through the surrogate model training and inference steps. In… 

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