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Designing HYPERDOCK: A Parallel Hyperheuristic Method for Virtual Screening

Virtual Screening (VS) methods aid clinical research by predicting the interaction of ligands with pharmacological targets, thus accelerating the process of finding new drugs. The computational requirements of VS models, along with the size of the databases, containing up to millions of biological macromolecular structures, propitiates the use of High-Performance Computing. METADOCK is a tool for the application of metaheuristics to VS in heterogeneous clusters of computers based on CPU and GPU. It facilitates the efficient application of several metaheuristics in parallel computational systems. HYPERDOCK represents a step forward; the exploration for satisfactory metaheuristics is systematically approached by means of hyperheuristics working on top of the metaheuristic schema of METADOCK. The parallelism of METADOCK is intrinsically exploited in HYPERDOCK, which also includes parallelism at its own level. HYPERDOCK helps to generate better ligand-receptor bindings.