MF-PCBA: Multifidelity High-Throughput Screening Benchmarks for Drug Discovery and Machine Learning.
David ButerezJon Paul JanetSteven J. KiddlePietro LiòPublished in: J. Chem. Inf. Model. (2023)
Keyphrases
- drug discovery
- high throughput
- systems biology
- machine learning
- biological data
- mass spectrometry
- microarray
- virtual screening
- drug design
- data acquisition
- machine learning methods
- computational biology
- decision trees
- protein protein interactions
- early stage
- natural language processing
- knowledge discovery
- feature selection
- data mining
- biological systems
- discovery process
- scientific data
- bayesian inference
- data sets
- complex systems
- data analysis