Multiple Instance Learning Based on Mol2vec Molecular Substructure Embeddings for Discovery of NDM-1 Inhibitors.
Thomas PapastergiouJérôme AzéSandra BringayMaxime LouetPascal PonceletLaurent GavaraPublished in: PACBB (2022)
Keyphrases
- multiple instance learning
- multiple instance
- molecular structures
- image categorization
- multi class
- supervised learning
- object based image retrieval
- image annotation
- hiv protease
- semi supervised learning
- knowledge discovery
- semi supervised
- dimensionality reduction
- low dimensional
- data sets
- manifold learning
- class labels
- training data
- visual features
- image understanding
- image database
- text mining
- similarity measure