2017
DOI: 10.1177/1094342017697471
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METADOCK: A parallel metaheuristic schema for virtual screening methods

Abstract: Virtual screening through molecular docking can be translated into an optimization problem, which can be tackled with metaheuristic methods. 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 an… Show more

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Cited by 21 publications
(20 citation statements)
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“…Imbernón et al described a methodology for establishing the workload distribution on a multi‐GPU environment, which is shown in Table , second column. This would supposedly balance execution time in all GPUs, as our former policy was to assign more work to more powerful GPUs.…”
Section: Resultsmentioning
confidence: 99%
See 4 more Smart Citations
“…Imbernón et al described a methodology for establishing the workload distribution on a multi‐GPU environment, which is shown in Table , second column. This would supposedly balance execution time in all GPUs, as our former policy was to assign more work to more powerful GPUs.…”
Section: Resultsmentioning
confidence: 99%
“…This is based on the principle that all metaheuristics follow similar patterns, and particularly, those based on populations share six basic functions (see Algorithm 1), ie, Initialize, End Condition, Select, Combine, Improve, and Include. Each of these functions works with various sets or populations ( S , Ssel , and Scom ) and parameters (we refer the reader to the work of Imbernón et al for insights). S represents the whole population of candidate solutions.…”
Section: Metadock: Applying Metaheuristics On Virtual Screening Methodsmentioning
confidence: 99%
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