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.
Likewise, it has been indicated by some pioneer studies [ 13, 16] that interactive compounds follow the similar rules.
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.
Under such circumstance, there were no interactive compounds of d q in the training set and no meaningful result can be obtained by this method.
The interactive compounds thus considered here satisfy one of the following three properties: (I) they participate in the same reactions; (II) they share similar structures or activities; (III) they have literature associations.
17 DREAM7-4 subchallenge 2 problem (DREAM7-4-2) asked the participating teams to predict the interactive activity of pairs of compounds in the OCI-LY3, a diffuse large B-cell lymphoma (DLBCL) cell line.
As described above, the interactive compounds share common features with higher possibility than noninteractive ones.
The Rf values of D-digitoxose, D-thevetose, and L-cymarose were determined, by interactive comparison among the three reference compounds, in the order of 0.84, 0.70, and 0.34 over solvent A, and of 0.88, 0.75, and 0.40 over solvent B, respectively.
In view of this, it may be feasible to utilize the information of interactive compounds to predict diseases that a query drug can treat.
Accordingly, "Combined_score" was used to quantify the interactivity of two compounds: two compounds with the "Combined_score" greater than zero are deemed as interactive compounds.
