Using alternative SMILES representations to identify novel functional analogues in chemical similarity vector searches.
Clayton W. KosonockyAaron L. FellerClaus O. WilkeAndrew D. EllingtonPublished in: Patterns (2023)
Keyphrases
- vector representation
- similarity measure
- finding similar
- distance measure
- similarity computation
- decision trees
- vector space
- distance function
- pointwise mutual information
- functional properties
- similarity metrics
- structural similarity
- semantic similarity
- data sets
- higher level
- low level
- feature vectors
- search algorithm
- genetic algorithm