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acs2018

This directory includes the models and atom maps used in our 2018 Fall ACS National Meeting poster.

  • default2017 - what we have been using as the default model for gnina
  • default2018 - what we will start using as a default model "soon"
  • hires_pose - a higher resolution (slower) model that performs particularly well at pose selection
  • hires_affinity - a higher resolution (slower) model taht performs particularly well at affinity prediction