Fig 5. Flow chart of the training procedure.

The input is a list of candidate combinations (i.e. combinations selected for clinical trials) and the set of known combinations (i.e. previously approved cancer combinations). The first step is to compute the Target Overlap Score (TOS) and the drug interaction measures (GO, ATC) for all possible drug combinations. The database consists of the random generated drugs and of the components of the candidate and the known combinations. After the selection of the training sample (both the positive—known cancer combinations—and the negative one—random combinations) a logistic regression was trained using the previously computed TOS and similarity values. In the next step the trained model is used for ranking a set of candidate combinations. The output is the ranked list of the drug combinations.