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DEEPScreen: Virtual Screening with Deep Convolutional Neural Networks Using Compound Images
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How to define “bioactivity values” ? #10

Closed Bigrock-dd closed 3 years ago

Bigrock-dd commented 3 years ago

“we constructed positive (active) and negative (inactive) training datasets as follows: for each target, compounds with bioactivity values ≤10 μm were selected as positive training samples...” Could you please explain how to define "bioactivity values"？ Looing forward to your reply！

tuncadogan commented 3 years ago

Hi, these experimental bioactivity values are directly obtained from the ChEMBL database (https://www.ebi.ac.uk/chembl/). We downloaded and filtered those bioactivity data points as explained in the methods section of our paper. Let me know if you have further questions.