PITAGORAS-PSP: Including domain knowledge in a multi-objective approach for protein structure prediction

Whenever evolutionary algorithms are used to solve certain classes of problems such as those that present a huge search space, the incorporation of problem-specific knowledge is required to achieve adequate levels of performance. In this paper, we propose a multi-objective optimization-based procedure that includes such a domain-specific knowledge to cope with a difficult problem, the protein structure prediction (PSP). This problem is considered to be an open problem as there is no recognized “best” procedure to find solutions. It presents a vast search space and the analysis of each protein conformation requires significant amount of computing time. In our procedure, we provide a reduction of the search space by using the dependent rotamer library and include new heuristics to improve a multi-objective approach to PSP based on the PAES algorithm. As it is shown in the paper, by using benchmark proteins from the CASP8 set, this hybrid PSP procedure provides competitive results when it is compared with some of the better proposals appeared up to now.