Representation of the Molecular Topology of Cyclical Structures by Means of Cycle Graphs. 3. Hierarchical Model of Screening of Chemical Databases.
Irene Luque RuizGonzalo Cerruela GarcíaMiguel Ángel Gómez-NietoPublished in: J. Chem. Inf. Model. (2004)
Keyphrases
- hierarchical model
- drug discovery
- databases
- chemical compounds
- graph structures
- latent variables
- molecular structure
- chemical reactions
- hierarchical models
- human body
- database
- graph representation
- knowledge discovery
- relational structures
- three dimensional
- topological information
- complex structures
- machine learning
- data sets
- data representations
- topological features
- graph databases
- graph matching
- virtual screening