Explore GitLab

Discover projects, groups and snippets. Share your projects with others

  • jdurrant / deepfrag

    DeepFrag is a deep convolutional neural network that guides ligand optimization by extending a ligand with a molecular fragment, such that the resulting extension is also highly complementary to the receptor.

  • jdurrant / liggrep

    LigGrep is a program for identifying docked poses that participate in user-specified receptor/ligand interactions. It evaluates each docked pose and outputs the names of the compounds with poses that pass all filters.