LIT-PCBA: An Unbiased Data Set for Machine Learning and Virtual Screening.
Viet-Khoa Tran-NguyenCélien JacquemardDidier RognanPublished in: J. Chem. Inf. Model. (2020)
Keyphrases
- machine learning
- data sets
- virtual screening
- chemical structures
- drug discovery
- similarity searching
- machine learning algorithms
- learning algorithm
- real world
- training set
- data analysis
- database
- data mining
- scoring function
- binding sites
- machine learning methods
- similarity search
- decision trees
- molecular biology
- computational biology
- feature selection