Figure 6
PLA-Net’s pharmacologically-relevant TLI predictions on the Drug Repurposing and CHEMBL databases. From each database, were selected five molecules predicted as active with high probability for nine pharmacologically-relevant targets. The name and prediction probability for each molecule are shown in their upper right corner. The mean Rogot–Goldberg similarity between each molecule and the active molecules of the corresponding training set is shown in red in their lower right corner. The mean Rogot–Goldberg similarity between each molecule and the active molecules of the corresponding training set is shown in red in their lower right corner. Molecules’ activity towards each target was corroborated with previous literature reports57,58,59,60,61,62,63,64,65,66,67,68,69,70,71,72,73,74,75,76,77,78,79,80,81,82,83,84,85,86,87,88,89,90,91,92,93,94,95,96,97,98,99,100,101,102,103,104,105,106,107,108,109,110,111,112,113,114,115,116,117,118 . Green label: experimentally-proven active molecule for the respective target. Yellow label: experimentally-proven active molecule for protein closely related to the target of interest. Orange label: not experimentally-proven, but with relevant substructures present in experimentally-proven active molecules for the target. Created with BioRender.com.
