Machine Learning-Driven Drug Discovery: Prediction of Structure-Cytotoxicity Correlation Leads to Identification of Potential Anti-Leukemia Compounds.
Zishen LiYun Wah LamQi LiuAlison Y. K. LauHo Yu Au-YeungRosa H. M. ChanPublished in: EMBC (2020)
Keyphrases
- drug discovery
- pharmaceutical industry
- machine learning
- drug design
- chemical compounds
- subcellular localization
- virtual screening
- early stage
- biological systems
- machine learning methods
- scientific data
- systems biology
- data mining
- databases
- preprocessing
- data analysis
- decision trees
- structural features
- discovery process
- learning algorithm