Introduction: Computational chemistry dramatically accelerates the drug discovery process and high-performance computing (HPC) can be used to speed up the most expensive calculations. Supporting a local HPC infrastructure is both costly and time consuming and therefore many research groups are moving from in-house solutions to remote distributed computing platforms. Areas covered: The authors focus on the use of distributed technologies, solutions and infrastructures to gain access to HPC capabilities, software tools and datasets to run the complex simulations required in computational drug discovery. Expert opinion: The use of computational tools can decrease the time to market of new drugs. HPC has a crucial role in handling the complex algorithms and large volumes of data required to achieve specificity and avoid undesirable side-effects. Distributed computing environments have clear advantages over in-house solutions in terms of cost and sustainability. The use of infrastructures relying on virtualization reduces set-up costs. Distributed computing resources can be difficult to access, although web-based solutions are becoming increasingly available. There is a trade-off between cost effectiveness and accessibility in using on-demand computing resources rather than free/academic resources. Graphics processing unit computing, with its outstanding parallel computing power, is becoming increasingly important.

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.

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. 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. https://Baldoimbernon@bitbucket.org/Baldoimbernon/metadock_2.git. 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 $11\times$ 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.