Fig. 9.

Effect of decreasing protein similarity between the training and test sets on binding affinity prediction performance. Line plots display test set PCCs for the custom-developed A simple MLP model, and the state-of-the-art models B ColdDTA and (C) MMD-DTA, as the similarity cutoff between the training and test sets is adjusted. The red line represents the performance excluding samples above the similarity cutoff, whereas the black line represents the performance of control datasets generated by random sampling to match the number of samples at each similarity cutoff.