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The interaction between two chemical compounds (typically a protein, enzyme or receptor, and a small molecule, or ligand) is calculated by using highly computationally demanding scoring functions that are computed at several binding spots located throughout the protein surface. This paper introduces METADOCK, a novel molecular docking methodology based on parameterized and parallel metaheuristics and designed to leverage heterogeneous computers based on heterogeneous architectures. The application decides the optimization technique at running time by setting a configuration schema. Our proposed solution finds a good workload balance via dynamic assignment of jobs to heterogeneous resources which perform independent metaheuristic executions when computing different molecular interactions required by the scoring functions in use. A cooperative scheduling of jobs optimizes the quality of the solution and the overall performance of the simulation, so opening a new path for further developments of virtual screening methods on high-performance contemporary heterogeneous platforms. <\/jats:p>","DOI":"10.1177\/1094342017697471","type":"journal-article","created":{"date-parts":[[2017,3,27]],"date-time":"2017-03-27T06:10:05Z","timestamp":1490595005000},"page":"789-803","update-policy":"https:\/\/doi.org\/10.1177\/sage-journals-update-policy","source":"Crossref","is-referenced-by-count":19,"title":["METADOCK: A parallel metaheuristic schema for virtual screening methods"],"prefix":"10.1177","volume":"32","author":[{"given":"Baldomero","family":"Imbern\u00f3n","sequence":"first","affiliation":[{"name":"Bioinformatics and High Performance Computing Research Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio of Murcia (UCAM), Spain"}]},{"given":"Jos\u00e9 M","family":"Cecilia","sequence":"additional","affiliation":[{"name":"Bioinformatics and High Performance Computing Research Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio of Murcia (UCAM), Spain"}]},{"given":"Horacio","family":"P\u00e9rez-S\u00e1nchez","sequence":"additional","affiliation":[{"name":"Bioinformatics and High Performance Computing Research Group (BIO-HPC), Universidad Cat\u00f3lica San Antonio of Murcia (UCAM), Spain"}]},{"given":"Domingo","family":"Gim\u00e9nez","sequence":"additional","affiliation":[{"name":"Department of Computing and Systems, University of Murcia, Spain"}]}],"member":"179","published-online":{"date-parts":[[2017,3,26]]},"reference":[{"key":"bibr1-1094342017697471","doi-asserted-by":"publisher","DOI":"10.1109\/TSMCA.2012.2217322"},{"key":"bibr2-1094342017697471","unstructured":"Asanovic K, Bodik R, Catanzaro BC, (2006) The landscape of parallel computing research: A view from Berkeley. 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