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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 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.

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Motivation Molecular docking methods are extensively used to predict the interaction between protein–ligand systems in terms of structure and binding affinity, through the optimization of a physics-based scoring function. However, the computational requirements of these simulations grow exponentially with: (i) the global optimization procedure, (ii) the number and degrees of freedom of molecular conformations generated and (iii) the mathematical complexity of the scoring function. Results In this work, we introduce a novel molecular docking method named METADOCK 2, which incorporates several novel features, such as (i) a ligand-dependent blind docking approach that exhaustively scans the whole protein surface to detect novel allosteric sites, (ii) an optimization method to enable the use of a wide branch of metaheuristics and (iii) a heterogeneous implementation based on multicore CPUs and multiple graphics processing units. Two representative scoring functions implemented in METADOCK 2 are extensively evaluated in terms of computational performance and accuracy using several benchmarks (such as the well-known DUD) against AutoDock 4.2 and AutoDock Vina. Results place METADOCK 2 as an efficient and accurate docking methodology able to deal with complex systems where computational demands are staggering and which outperforms both AutoDock Vina and AutoDock 4. Availability and implementation https://Baldoimbernon@bitbucket.org/Baldoimbernon/metadock_2.git. Supplementary information Supplementary data are available at Bioinformatics online.

Internet of Things (IoT) is becoming a new socioeconomic revolution in which data and immediacy are the main ingredients. IoT generates large datasets on a daily basis but it is currently considered as “dark data”, i.e., data generated but never analyzed. The efficient analysis of this data is mandatory to create intelligent applications for the next generation of IoT applications that benefits society. Artificial Intelligence (AI) techniques are very well suited to identifying hidden patterns and correlations in this data deluge. In particular, clustering algorithms are of the utmost importance for performing exploratory data analysis to identify a set (a.k.a., cluster) of similar objects. Clustering algorithms are computationally heavy workloads and require to be executed on high-performance computing clusters, especially to deal with large datasets. This execution on HPC infrastructures is an energy hungry procedure with additional issues, such as high-latency communications or privacy. Edge computing is a paradigm to enable light-weight computations at the edge of the network that has been proposed recently to solve these issues. In this paper, we provide an in-depth analysis of emergent edge computing architectures that include low-power Graphics Processing Units (GPUs) to speed-up these workloads. Our analysis includes performance and power consumption figures of the latest Nvidia’s AGX Xavier to compare the energy-performance ratio of these low-cost platforms with a high-performance cloud-based counterpart version. Three different clustering algorithms (i.e., k-means, Fuzzy Minimals (FM), and Fuzzy C-Means (FCM)) are designed to be optimally executed on edge and cloud platforms, showing a speed-up factor of up to 11× for the GPU code compared to sequential counterpart versions in the edge platforms and energy savings of up to 150% between the edge computing and HPC platforms.

Bioinformatics is an interdisciplinary research field that develops tools for the analysis of large biological databases, and, thus, the use of high performance computing (HPC) platforms is mandatory for the generation of useful biological knowledge. The latest generation of graphics processing units (GPUs) has democratized the use of HPC as they push desktop computers to cluster-level performance. Many applications within this field have been developed to leverage these powerful and low-cost architectures. However, these applications still need to scale to larger GPU-based systems to enable remarkable advances in the fields of healthcare, drug discovery, genome research, etc. The inclusion of GPUs in HPC systems exacerbates power and temperature issues, increasing the total cost of ownership (TCO). This paper explores the benefits of volunteer computing to scale bioinformatics applications as an alternative to own large GPU-based local infrastructures. We use as a benchmark a GPU-based drug discovery application called BINDSURF that their computational requirements go beyond a single desktop machine. Volunteer computing is presented as a cheap and valid HPC system for those bioinformatics applications that need to process huge amounts of data and where the response time is not a critical factor.

Summary Virtual Screening (VS) methods simulate molecular interactions in silico to look for the best chemical compound that interacts with a given molecular target. VS is becoming increasingly popular to accelerate the drug discovery process and constitute hard optimization problems with a huge computational cost. To deal with these two challenges, we have created METADOCK, an application that (1) enables a wide range of metaheuristics through a parametrized schema and (2) promotes the use of a multi‐GPU environment within a heterogeneous cluster. Metaheuristics provide approximate solutions in a reasonable time frame, but, given the stochastic nature of real‐life procedures, the energy budget goes hand in hand with acceleration to validate the proposed solution. This paper evaluates energy trade‐offs and correlations with performance for a set of metaheuristics derived from METADOCK. We establish a solid inference from minimal power to maximal performance in GPUs, and from there, to optimal energy consumption. This way, ideal heuristics can be chosen according not only to best accuracy and performance but also to energy requirements. Our study starts with a preselection of parameterized metaheuristic functions, building blocks where we will find optimal patterns from power criteria while preserving parallelism through a GPU execution. We then establish a methodology to figure out the best instances of the parameterized kernels based on energy patterns obtained, which are analyzed from different viewpoints, ie, performance, average power, and total energy consumed. We also compare the best workload distributions for optimal performance and power efficiency among Pascal and Maxwell GPUs on popular Titan models. Our experimental results demonstrate that the most power efficient GPU can be overloaded in order to reduce the total amount of energy required by as much as 20%, finding unique scenarios where Maxwell does it better in execution time, but with Pascal always ahead in performance per watt, reaching peaks of up to 40%.

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