Comments (2)
tuncadogan
commented on June 4, 2024
Hi,
Thank you for your interest in DEEPScreen. "chembl27_preprocessed_filtered_act_inact_comps_10.0_20.0_blast_comp_0.2.txt" is the updated version of the ChEMBL v23 dataset mentioned in our paper. This one is constructed using ChEMBL database version 27, whereas the old one with 769,935 data points was constructed using v23. That is why it has much more data points compared to the old one. You do not have to do filtering of any sort on this dataset at all. If you wish to train/test a model, please follow the instructions provided in the Readme file in the PyTorch branch of our repo (which is the new and the main/default branch).
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klee5264
commented on June 4, 2024
Superb, thanks a lot for the positive and prompt answer!
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Related Issues (14)
- ValueError: cannot reshape array of size 13797420 into shape (200,200,1) HOT 26
- How to define “bioactivity values” ? HOT 1
- training model _ another species HOT 1
- DEEPScreen Supporting Data for Output/results HOT 1
- Possible overfitting on the test set HOT 3
- New compound prediction - not in CHEMBL and doesn't have a CHEMBL_ID HOT 1
- How do I use a pre-trained model to generate predictions? HOT 1
- test_threshold problem and zip file problem HOT 7
- Receiving "There was a problem during..." Error HOT 7
- How to screen for drugs with a protein not found in the file? HOT 9
- How to predict DTI of new compounds with trained protein models？ HOT 10
- UnboundLocalError: local variable 'best_test_performance_dict' referenced before assignment HOT 4
- Error for running HOT 6
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