Broad Repurposing Drug Name question

[BAREJAA]

What do the values in the "Drug Name" column of the table produced by models.repurpose refer to? For example, my top hit is "5063.0", but I can't tell what drug this value refers to. I don't see it anywhere in the data table I downloaded from the Drug Repurposing Hub.

Thanks!

[kexinhuang12345]

Hey, sorry for the confusion, the Drug Name column is created for data that have IDs. But for many, when no IDs are found in the dataset, we simply generate a drug index by the "X_repurpose". You can also feed your drug name list by specifying "drug_names", a list of names matching with X_repurpose.

[BAREJAA]

So, in the table below, does "Drug Name" refer to the CID?

Drug Repurposing Result for SDHA +------+-------------+-------------+---------------+ | Rank | Drug Name | Target Name | Binding Score | +------+-------------+-------------+---------------+ | 1 | 11434515.0 | SDHA | 8.34 | | 2 | 11598628.0 | SDHA | 7.79 | | 3 | 11713159.0 | SDHA | 7.71 |

[BAREJAA]

Another question (sorry for all the questions!) - since I used the 'CNN_CNN_BindingDB_IC50' pre-trained model, does that mean the "Binding Score" column in the table above contains pIC50 values?

[kexinhuang12345]

yes, this looks like CIDs. You can specify the model to output pIC50 or IC50 by 'convert_y = True' in default, it is set to be recovered back to the IC50 but the model is trained on pIC50

[BAREJAA]

Thanks again!