Molecular Screening and Toxicity Estimation of 260, 000 Perfluoroalkyl and Polyfluoroalkyl Substances (PFASs) through Machine Learning.
Thanh T. LaiDavid M. KuntzAngela K. WilsonPublished in: J. Chem. Inf. Model. (2022)
Keyphrases
- drug discovery
- machine learning
- chemical compounds
- pattern recognition
- machine learning algorithms
- drug design
- virtual screening
- inductive learning
- machine learning methods
- three dimensional
- information extraction
- knowledge acquisition
- semi supervised learning
- learning problems
- natural language processing
- data sets
- learning algorithm
- estimation accuracy
- estimation algorithm
- early stage
- parameter estimation
- text classification
- supervised learning
- support vector machine
- inductive logic programming
- computer science
- estimation error
- systems biology
- computational intelligence
- artificial intelligence
- text mining
- chemical reactions
- cervical cancer