Quasi-orthogonal Basis Sets of Molecular Graph Descriptors as a Chemical Diversity Measure.
Ovidiu IvanciucStavros L. TaravirasDaniel Cabrol-BassPublished in: J. Chem. Inf. Comput. Sci. (2000)
Keyphrases
- orthogonal basis
- drug discovery
- chemical reactions
- diversity measures
- chemical compounds
- similarity measure
- anti monotonic
- graph representation
- virtual screening
- random walk
- graph theory
- shape descriptors
- three dimensional
- graph theoretic
- spanning tree
- graph matching
- chemical reaction
- graph model
- molecular level
- neural network
- similarity scores
- graph databases
- structured data
- protein function prediction
- graph mining
- graph connectivity
- image retrieval
- weighted graph