Compound optimization through data set-dependent chemical transformations.
Antonio de la Vega de LeónJürgen BajorathPublished in: J. Cheminformatics (2014)
Keyphrases
- data sets
- global optimization
- optimization process
- optimization algorithm
- optimization methods
- joint optimization
- training data
- optimization method
- optimization problems
- optimal design
- evolution strategy
- constrained optimization
- combinatorial optimization
- database
- data sources
- training set
- search engine
- genetic algorithm
- machine learning
- real world
- databases
- real time