Docking At UTMB

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Welcome to Docking At UTMB!

A new back-end for this portal is being developed on the TACC Lonestar-4 Super Computer.
When completed, this will improve performance by a factor of ~500x.
We appreciate your patience in the meanwhile.
How to Best Use Docking At UTMB

  1. Read the FAQ.

  2. Run your protein target against a known small molecule to verify the accuracy of the docked structure (compare to a co-crystal structure).

  3. If Step 2 goes well, request an account (free).

  4. Screen your protein against one of the provided virtual libraries of "soluble" drug-like molecules. Some of the libraries are:
    • Maybridge (~5,300 molecules, ~12 hours)
    • Maybridge Hitfinder (~2.25 days)
    • Chembridge (~23,000 molecules, ~3 days)

  5. If Step 4 goes well, run your protein against our custom ZINC subset (~600,000 molecules) of commercially available drug-like molecules.