A Novel Automated Screening Method for Combinatorially Generated Small Molecules.
Pingshi YuAlistair J. SterlingJotun HeinPublished in: J. Chem. Inf. Model. (2021)
Keyphrases
- prior knowledge
- high accuracy
- data sets
- generation method
- objective function
- preprocessing
- theoretical analysis
- learning algorithm
- optimization method
- fully automatic
- mathematical model
- synthetic data
- clustering method
- main contribution
- small number
- dynamic programming
- cost function
- significant improvement
- mutual information
- support vector machine
- computational cost
- experimental evaluation
- segmentation method
- image analysis
- decision trees