Incorporating Explicit Water Molecules and Ligand Conformation Stability in Machine-Learning Scoring Functions.
Jianing LuXuben HouCheng WangYingkai ZhangPublished in: J. Chem. Inf. Model. (2019)
Keyphrases
- scoring functions
- machine learning
- scoring function
- virtual screening
- machine learning algorithms
- text classification
- binding sites
- learning algorithm
- low energy
- data mining
- natural language processing
- model selection
- high throughput
- computational biology
- feature selection
- decision trees
- semi supervised learning
- protein structure
- search engine