Ontology highlight
ABSTRACT:
SUBMITTER: Riniker S
PROVIDER: S-EPMC3852750 | biostudies-literature | 2013 Sep
REPOSITORIES: biostudies-literature
Journal of cheminformatics 20130924 1
: Fingerprint similarity is a common method for comparing chemical structures. Similarity is an appealing approach because, with many fingerprint types, it provides intuitive results: a chemist looking at two molecules can understand why they have been determined to be similar. This transparency is partially lost with the fuzzier similarity methods that are often used for scaffold hopping and tends to vanish completely when molecular fingerprints are used as inputs to machine-learning (ML) model ...[more]