Fig. 7

Proteus complete pipeline. Structural alignment has a high computational cost. Hence, we used a filter step to reduce the number of structural alignments. The filter step uses the variation of structural signatures (fingerprints) to remove structures from ProteusDB with a low possibility to be like target triad pairs. SSV (structural signature variation) uses Euclidean distance between four-dimensional vectors, which has lower computational cost than structural alignment. This accelerates the search for similar structures considerably