Comparison of bioactive chemical space networks generated using substructure- and fingerprint-based measures of molecular similarity.
Bijun ZhangMartin VogtGerald M. MaggioraJürgen BajorathPublished in: J. Comput. Aided Mol. Des. (2015)
Keyphrases
- molecular structures
- drug discovery
- three dimensional
- confusion matrices
- chemical reactions
- similarity measure
- partial order
- molecular level
- edit distance
- search space
- fingerprint authentication
- network structure
- similarity function
- network analysis
- semantic similarity
- fingerprint image quality
- chemical reaction
- biological networks
- neural network
- complex networks
- vector space
- distance function
- social networks