DeepPurpose: a deep learning library for drug–target interaction prediction

SUMMARY: Accurate prediction of drug-target interactions (DTI) is crucial for drug discovery. Recently, deep learning (DL) models for show promising performance for DTI prediction. However, these models can be difficult to use for both computer scientists entering the biomedical field and bioinformaticians with limited DL experience. We present DeepPurpose, a comprehensive and easy-to-use DL library for DTI prediction. DeepPurpose supports training of customized DTI prediction models by implementing 15 compound and protein encoders and over 50 neural architectures, along with providing many other useful features. We demonstrate state-of-the-art performance of DeepPurpose on several benchmark datasets.…

• NS
  National Science Foundation

  Awards: 1418511, SCH-2014438, IIS-1838042, 2014438, 2030459, IIS-1418511, CCF-1533768, IIS-1838042, 1838042, IIS-2030459, IIS-2033384, 2033384, 1533768, IIS-1418511, CCF-1533768
• NI
  National Institutes of Health

  Awards: NIH R01 1R01NS107291-01, R01 1R01NS107291-01, 1R01NS107291, R56HL138415, NIH R01
• HD
  Harvard Data Science Initiative, Harvard University