Open-source QSAR models for pKa prediction using multiple machine learning approaches.
Kamel MansouriNeal F. CarielloAlexandru KorotcovValery TkachenkoChristopher M. GrulkeCatherine S. SprankleDavid G. AllenWarren M. CaseyNicole C. KleinstreuerAntony J. WilliamsPublished in: J. Cheminformatics (2019)
Keyphrases
- machine learning approaches
- open source
- machine learning methods
- machine learning models
- machine learning algorithms
- machine learning
- prediction model
- prediction accuracy
- data sets
- data mining
- databases
- model selection
- statistical model
- probabilistic model
- computational models
- prior knowledge
- prediction error
- open source software