Chemical rules for optimization of chemical mutagenicity via matched molecular pairs analysis and machine learning methods.
Chaofeng LouHongbin YangHua DengMengting HuangWeihua LiGuixia LiuPhilip W. LeeYun TangPublished in: J. Cheminformatics (2023)
Keyphrases
- machine learning methods
- drug discovery
- machine learning
- chemical compounds
- pairwise
- statistical analysis
- data analysis
- chemical reaction
- machine learning algorithms
- ensemble methods
- machine learning approaches
- molecular level
- neural network
- dna computing
- learned knowledge
- production rules
- global optimization
- optimization algorithm
- domain knowledge
- feature selection