Re-ranking for Ensemble Docking

This page will find those molecules which have a low energy of binding for a target protein whilst having a high energy of binding for others. Please refer to the tutorial to learn how to re-rank your docking results.

Processing Data...
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Results will be displayed automatically.

Step 1. Upload target file(s).

These should be docking results for your target protein. Multiple file upload is allowed (different PDBs for a given protein).

Step 2. Upload the rest of file(s).

These should be the rest of docking results for other proteins. These are the structures you want to filter against. Multiple file upload is allowed.

‒ Only CSV formatted files are accepted.
‒ Please name your files like so: PDB-ProteinID.csv (For example, 1PY5-ALK5.csv)
‒ Uploaded filename should not contain any special character i.e. @%$_^.-~
‒ Files are temporary saved on the server and deleted after processing. The results will be available for 24 h.
‒ The CSV files should at least have two columns named 'docking score' and 'Unique SMILES Stereo'.
‒ Each CSV file should be <100MB. The combined size of all files should be <3.2GB.

Step 3. Please, select parameters.

• Method Selection:

Final Step.

*After the next successful execution your downloadable file links will be:

1. Results in csv form:

*Results are stored for a week.