Question: How To Obtain True Positive And True Negative Datasets To Be Used In Training A Docking Predictor
1
gravatar for Kevin
5.8 years ago by
Kevin100
Ireland
Kevin100 wrote:

Hi, I am trying to train a predictor from some docking results. To do this I will need both true negative and true positive datasets. These datasets must have a PDB, small molecule and an indication of whether they interact.

I can probably make a true positive dataset by finding all PDBs which are bound to a small molecules but I'm not sure about the true negatives. I'm hoping that these datasets exist already from other publications.

Does anyone know where I might find these datasets? Thanks, Kevin

docking • 2.0k views
ADD COMMENTlink modified 11 months ago by Biostar ♦♦ 20 • written 5.8 years ago by Kevin100
3
gravatar for Vladimir Chupakhin
5.8 years ago by
Toledo, Spain
Vladimir Chupakhin520 wrote:

Most common method is to use DUD or newer version - DUDe. The generated compounds - called decoys, active compounds can be found in ChEMBL.

ADD COMMENTlink written 5.8 years ago by Vladimir Chupakhin520

Dude! This tool is worthy of inclusion in CRAC: funny and/or weird names for bioinformatics tools

ADD REPLYlink written 5.8 years ago by Istvan Albert ♦♦ 79k
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