Supplementary Figure 8: The performance of MaSIF-search and MaSIF-site is not affected by a stricter structural split.
From: Deciphering interaction fingerprints from protein molecular surfaces using geometric deep learning
MaSIF-site and MaSIF-search’s test sets were split from the training sets using a hierarchical clustering approach based on a matrix of TM-scores. In the case of MaSIF-search this split was performed using the interface TM-score. (hierarchical split only, a, b, top left). Some structures in the test set still maintain a TM-score above 0.5 to at least one member in the training set. (a,b, top right) We performed a stricter split by eliminating all members of the test set whose maximum TM-score to any member of the training set was above 0.5. (a,b, bottom right). The stricter split did not affect performance. a. MaSIF-site (left) Hierarchical split only test set consists of 359 proteins decomposed into 2191879 patches. (right) Hierarchical split+strict test set consists of 169 proteins decomposed into 1042951 patches. b. MaSIF-search (left) Hierarchical split only test set consists of a total of 957 proteins decomposed into 13338 interacting patch pairs and same number of non-interacting pairs. (right) Hierarchical split+strict consists of 635 proteins decomposed into 7135 interacting patch pairs and same number of non-interacting pairs.
