Virtual screening for antimalarials
What is it about?
Over 3000 compounds screened against malaria were used for machine learning using kNN and SVM. These were used for virtual screening the ChemBridge library. 176 compounds were selected for testing 18 had moderate activity and 7 had EC50 less than 2uM. Most active had EC50 of 95.6nM
Why is it important?
A demonstration of CombiQSAR to show internal and external validation. Models could be used for antimalarial prediction and models available on chembench.
The following have contributed to this page: Dr Sean Ekins