Leveraging heterogeneous data from GHS toxicity annotations, molecular and protein target descriptors and Tox21 assay readouts to predict and rationalise acute toxicity.
Chad H. G. AllenLewis H. MervinSamar Y. MahmoudAndreas BenderPublished in: J. Cheminformatics (2019)
Keyphrases
- drug discovery
- heterogeneous data
- chemical compounds
- subcellular localization
- virtual screening
- metadata
- data integration
- drug design
- databases
- data sources
- data management
- biological systems
- molecular structures
- mass spectrometry
- systems biology
- data mining
- complex data
- predicting protein
- molecular dynamics
- protein sequences
- protein structure prediction
- information sources
- nearest neighbor
- data analysis
- search engine