Exact(21)
The "Combined_score" is termed as confidence score, because its value always indicates the likelihood that two interactive compounds can interact in a way that two compounds with high "Combined_score" mean that they can interact with high probability.
To define the interactive compounds, we downloaded the chemical interaction files from STITCH ((chemical_chemical.links.detailed.v3.1.tsv.gz) http://stitch.embl.de/download/chemical_chemical.links.detailed.v3.1.tsv.gz, http://stitch.embl.de/) [ 11], a well-known database including the interaction information of proteins and chemicals.
To obtain the information of interactive compounds, we downloaded the data of chemical-chemical interactions from STITCH (http://stitch.embl.de/, chemical_chemical.links.detailed.v3.0.tsv.gz) [ 12], a well-known database containing known and predicted chemical-chemical interaction and protein-chemical interaction data from experiments, literature, or other reliable sources.
For any query drug d, its side effects were determined by the following strategy: (1) if there exist interactive compounds of d in the training set, only chemical-chemical interactions were used to identify its side effects; (2) otherwise, both chemical-chemical interactions and protein-chemical interactions were employed to make prediction.
Since the last score combines the information of other scores, we utilized the last score to indicate the interactivity of two chemicals in this study; that is, compounds in the interaction unit with "Combined_score" greater than zero were deemed to be interactive compounds.
According to (10), the greater score ∏ c (d → C j ) means that there are lots of interactive compounds of d that have the side effect C j or some interactions between d and its interactive compounds with the side effect C j are labeled by high confidence scores.
Similar(39)
VCs originating from SAR-informative matrices represent natural focal points for interactive compound design.
The condensed pyrrolo-triazolo-pyrimidines, although only moderately active, can be used as model for the design of DNA-interactive compounds.
The title indolo-triazolo-pyrimidines were obtained from 3-azidoindoles and can be used as models for the design of DNA-interactive compounds.
As DNA repair systems represent a major protective mechanism against the cytotoxic effects of clinical DNA-interactive compounds, recent efforts have focused on the design of novel small molecule inhibitors of DNA repair proteins, e.g. the DNA strand break response protein poly(ADP ribose polymerase PARP1 [4], [4].
Note that the outcome of (10) might be trivial; that is, (12) ∏ c (d → C j ) = 0 for j = 1,2, …, 100 implying that no meaningful or direct interactive drug compounds whatsoever can be found in the training dataset S′ for the drug d.
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