Including Prior Knowledge or Known Actives in GigaScreen Training

[Andrew Orry]

Q. Can I include prior knowledge or known actives in a GigaScreen training set?

A.

Yes. You can append external compounds (e.g., known actives or prior results) to the training data used by GigaScreen:

1. Run GigaScreen until the RIDGE step is complete (or perform this step separately).

2. Append your additional compounds in the same format to:
   screen_out/ridge_out_<N>.csv

3. Ensure that no file named M_score_cnn_<N>.icb exists in screen_out (delete it if present).

4. Resume GigaScreen. It will rebuild the model using the altered dataset and include your added compounds in the training.

This way, external information (from previous runs or literature actives) is incorporated directly into the model training process.