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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.

The aims of the present study were: to review, identify and analyse the research studies which have investigated the influential factors in sailing performance and to determine which of them are most important. The data were obtained from an analysis carried out in ten different databases, using the words "sail", "sailing", and "sailor" as search descriptors in scientific articles. The search included those articles that contain these key words in the title or abstract, limiting the investigation to the period between 1950 and 2011. The articles analysed in this review were those regarding physical, tactical, technical, psychological, and decision-making characteristics of sailors which directly affect their performance. From the analysed articles, 54% refer to physical characteristics, which were the most studied factor, followed by technique at 22% and decision making at 14%. Strategy (5%) and psychology (3%) are the two aspects that were least investigated. In conclusion, sailors from each sailing class need different physical and/or physiological features. In competitive sailing there are different types of boats that demand various types of effort by the sailor, which is why knowledge of their specific physical and physiological features for each type of vessel is necessary. Apart from the differences in conditional physical abilities needed for each type, there are other determining factors for performance in this sport, such as stimuli perception and decision making, which are considered to a lesser degree in the analysed studies.

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