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chembl / GLaDOS

Web Interface for ChEMBL @ EMBL-EBI
https://www.ebi.ac.uk/chembl/
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Bioactivity threshold for druggability. #1225

Open hyojin0912 opened 4 years ago

hyojin0912 commented 4 years ago

Hello

I have a question about IC50, EC50, Ki, Kd threshold for druggability.

I should decide potency for drug using IC50, EC50, Ki, Kd threshold based on ChEMBL bioactivity data. (Classify compound druggable(positive) versus negative.) I know that 1microM is general threshold for IC50. So, IC50 < 1mM is positive inhibitor (IC50 >= 1mM consider as negative inhibitor)

Then, also EC50 < 1mM is druggable ( + drug) Ki, Kd < 1mM is positive inhibitor (+ drug)

I heard that in case of noncompetitive inhibition, Ki=IC50. And ChEMBL bioactivity data would be noncompetitive inhibition assay per protein.

Also, IC50=Kd+[L]. Because ligand is small in case of ChEMBL assay I would consider IC50 = Kd

Is these are right?

Thanks for you advice.

Hyacinth-YX commented 2 years ago

Hi there! I am also confused with this question for I want to make a dataset to do Structure-Based Virtual Screening. But I don't know what are actually the actives I need with so many indicator. Have you solved this problem?