BIreactive: A Machine-Learning Model to Estimate Covalent Warhead Reactivity.
Ferruccio PalazzesiMarkus R. HermannMarc A. GrundlAlexander PautschDaniel SeeligerChristofer S. TautermannAlexander WeberPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- mathematical model
- formal model
- probability distribution
- machine learning
- probabilistic model
- pattern recognition
- decision trees
- knowledge discovery
- parameter estimation
- computational model
- statistical model
- experimental data
- simulation model
- high level
- prior knowledge
- cost function
- knowledge base
- management system
- feature selection
- learning algorithm