Find a method to suit your needs




  • Binding or unbinding pathways


  • Unbinding pathways


  • Yes, I have structural data


  • Computational cost scores

    The computational costs per compound are assigned using the following scheme (note that the actual cost will be problem dependent, and these scores correspond to an typical problem and typical CPU-based hardware):

    1 Can be run on a single desktop computer in a few minutes.

    2 Can be run on a single desktop computer in several hours.

    3 Can be run on a small cluster (up to 200 cores) in two days.

    4 Can be run on a small cluster (up to 200 cores) in two weeks.

    5 Requires greater computational resources.