Machine learning enabled identification of potential SARS-CoV-2 3CLpro inhibitors based on fixed molecular fingerprints and Graph-CNN neural representations.
Jacek HaneczokMarcin DelijewskiPublished in: J. Biomed. Informatics (2021)
Keyphrases
- machine learning
- network architecture
- data mining
- random walk
- distributed representations
- neural network
- graph theory
- vector representation
- pattern recognition
- feature selection
- cellular neural networks
- graph model
- graph structure
- information extraction
- natural language processing
- text classification
- graph representation
- active learning
- directed acyclic graph
- directed graph
- machine learning methods
- supervised learning
- biologically inspired
- machine learning algorithms
- learning algorithm
- computational biology
- computational intelligence
- three dimensional
- decision trees
- graph representations
- artificial intelligence