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Background: Typically, proteins perform key biological functions by interacting with each other. As a consequence, predicting which protein pairs interact is a fundamental problem. Experimental methods are slow, expensive, and may be error prone. Many computational methods have been proposed to identify candidate interacting pairs. When accurate, they can serve as an inexpensive, preliminary filtering stage, to be followed by downstream experimental validation. Among such methods, sequence-based ones are very promising. Results: We present MPS(T&B) (Maximum Protein Similarity Topological and Biological), a new algorithm that leverages both topological and biological information to predict protein-protein interactions. We comprehensively compare MPS(T) and MPS(T&B) with state-of-the-art approaches on reliable PPIs datasets, showing that they have competitive or higher accuracy on biologically validated test sets. Conclusion: MPS(T) and MPS(T&B) are topological only and topological plus sequence-based computational methods that can effectively predict the entire human interactome.
Associative memory Hamiltonian structure prediction potentials are not overly rugged, thereby suggesting their landscapes are like those of actual proteins. In the present contribution we show how basin-hopping global optimization can identify low-ly
Motivation: Protein-ligand affinity prediction is an important part of structure-based drug design. It includes molecular docking and affinity prediction. Although molecular dynamics can predict affinity with high accuracy at present, it is not suita
Recently a technique based on the interaction between adhesion proteins extracted from Streptococcus pyogenes, known as SpyRing, has been widely used to improve the thermal resilience of enzymes, the assembly of biostructures, cancer cell recognition
Proteins perform critical processes in all living systems: converting solar energy into chemical energy, replicating DNA, as the basis of highly performant materials, sensing and much more. While an incredible range of functionality has been sampled
In this work, we developed an efficient approach to compute ensemble averages in systems with pairwise-additive energetic interactions between the entities. Methods involving full enumeration of the configuration space result in exponential complexit