The European Bioinformatics Institute (EBI), with support from MMV have launched a website allowing people to upload sets of compounds for blood stage activity prediction.
https://www.ebi.ac.uk/chembl/maip/
The model was trained on over 5 million data points on screening collections from Novartis, GSK, St Jude Children's Research Hospital, AstraZeneca and MMV.
I've put all the Series 4 compounds through the platform and the results are below:
n.b. 5 SMILES couldn't be parsed correctly.
Top 50% contains 267 compounds with the highest scores, which are all over 25.8
Top 10% contains 53 compounds with the highest scores, which are all over 36.27
Top 1% contains 5 compounds with the highest scores, which are all over 49.52
I've added in the mean EC50 values into the output predictions.csv file for compounds that we've tested. You can then filter the columns by descending model_score.
predictions.csv.zip
The European Bioinformatics Institute (EBI), with support from MMV have launched a website allowing people to upload sets of compounds for blood stage activity prediction.
https://www.ebi.ac.uk/chembl/maip/
The model was trained on over 5 million data points on screening collections from Novartis, GSK, St Jude Children's Research Hospital, AstraZeneca and MMV.
I've put all the Series 4 compounds through the platform and the results are below:
n.b. 5 SMILES couldn't be parsed correctly.
Top 50% contains 267 compounds with the highest scores, which are all over 25.8
Top 10% contains 53 compounds with the highest scores, which are all over 36.27
Top 1% contains 5 compounds with the highest scores, which are all over 49.52
I've added in the mean EC50 values into the output predictions.csv file for compounds that we've tested. You can then filter the columns by descending model_score.
predictions.csv.zip