Does deep learning work with in vitro drug discovery datasets
What is it about?
We compared various machine learning approaches with different metrics and 8 different datasets.
Why is it important?
There has been lots of hype around deep learning so we wanted to see how it does versus a whole array of classic machine learning methods and we kept the fingerprint type constant using FCFP6. We performed 4 fold cross validation. Based on rank normalized scores for either metric or dataset type deep learning performed best. We also observed over training for the deep learning models.
The following have contributed to this page: Dr Sean Ekins