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
- Read the FAQ.
- Run your protein target against a known small molecule to verify the accuracy of the docked structure (compare to a co-crystal structure).
- If Step 2 goes well, request an account (free).
- 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)
- If Step 4 goes well, run your protein against our custom ZINC subset (~600,000 molecules) of commercially available drug-like molecules.