Large-Scale Off-Target Identification Using Fast and Accurate Dual Regularized One-Class Collaborative Filtering and Its Application to Drug Repurposing
Fig 2
(A) REMAP score distributions for active (blue), inactive (orange), and ambiguous (green) pairs. For each bin of raw prediction scores (x-axis, bin width = 0.05), the number of pairs found in the bin was divided by the total of the type of data (total numbers in the plot). Raw prediction scores over 1.10 were regarded as outliers and not included in the figure. Active pairs were obtained from the ZINC and the ChEMBL databases, and inactive, and ambiguous pairs were obtained from the ChEMBL database. (B) Adjusted scores for each bin of raw prediction scores (x-axis, same bin width as A). Adjustment by the counts only (blue) and adjustment with weighted counts (orange). A weight of 5.25 was given for the counts of inactive pairs as explained in the prediction score adjustment section.