SMILES as an alternative to the graph in QSAR modelling of bee toxicity.
Andrey A. ToropovEmilio BenfenatiPublished in: Comput. Biol. Chem. (2007)
Keyphrases
- drug discovery
- chemical compounds
- random walk
- graph representation
- graph structure
- graph theoretic
- graph model
- structured data
- directed graph
- bipartite graph
- stable set
- graph clustering
- spanning tree
- graph databases
- graph theory
- graph matching
- graph mining
- undirected graph
- weighted graph
- particle swarm optimization
- dependency graph
- social networks
- graph based algorithm
- genetic algorithm