Shape Similarity

  • PAPER: GPU accelerated alignment of molecular shapes using Gaussian overlays
    Code

  • Roshambo: Open-source package for molecular alignment and 3D similarity calculations optimized for large-scale virtual screening of small molecules.
    Code Last Commit

    Publication JIF

    Webserver

  • Shape-IT: uses Gaussian volumes to align and score molecular shapes
    Code Last Commit

    Publication

  • USRCAT: ultra-fast shape recognition
    Code