Enhancement of Protein β-Sheet Topology Prediction Using Maximum Weight Disjoint Path Cover

Predicting β-sheet topology (β-topology) is one of the most critical intermediate steps towards protein structure and function prediction. The β-topology prediction problem is defined as the determination of the optimal arrangement of β-strand interactions within protein β-sheets. Significant efforts have been made to predict β-topologies. However, due to the inaccurate determination of interactions among β-strands and the huge topological space of proteins with a large number of β-strands, more efficient methods are required to improve both the accuracy and speed of β-topology prediction. In order to attain higher accuracy, the current paper introduces a bidirectional strand-strand interaction graph and considers all possible orientations (parallel and antiparallel) and orders of β-strand pairwise interactions. For the first time, the β-topology prediction is transformed into a maximum weight disjoint path cover solution by conserving all potential topologies. Moreover, to manage the computation time, a set of candidate β-sheets is generated and an optimization process is applied to select a subset of maximum score disjoint β-sheets as a predicted β-topology. The proposed method is comprehensively compared with state-of-the-art methods. The experimental results on the BetaSheet916 and BetaSheet1452 datasets reveal that the current study's approach enhances performance measurements as well as reduces the runtime.