Find a method to suit your needs



  • Dissociation rate constants or residence times


  • Yes, I have training data


  • No, I do not have any structural data


  • Relative values are sufficient

    • The following methods are identified that match your needs ordered by their approximate computational costs:

    1 CaverDock

    1 Linear Regression of Kinetic Data with Chemical Descriptors

    4 Bias-exchange Metadynamics (BEMD)

    4 Metadynamics

    4 Milestoning

    5 Markov State Modeling

    5 Umbrella Sampling (US)

    5 Unbiased molecular dynamics simulation

    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.