Benchmarking consensus model quality assessment for protein fold recognition

Background: Selecting the highest quality 3D model of a protein structure from a number of alternatives remains an important challenge in the field of structural bioinformatics. Many Model Quality Assessment Programs (MQAPs) have been developed which adopt various strategies in order to tackle this problem, ranging from the so called "true" MQAPs capable of producing a single energy score based on a single model, to methods which rely on structural comparisons of multiple models or additional information from meta-servers. However, it is clear that no current method can separate the highest accuracy models from the lowest consistently. In this paper, a number of the top performing MQAP methods are benchmarked in the context of the potential value that they add to protein fold recognition. Two novel methods are also described: ModSSEA, which based on the alignment of predicted secondary structure elements and ModFOLD which combines several true MQAP methods using an artificial neural network. Results: The ModSSEA method is found to be an effective model quality assessment program for ranking multiple models from many servers, however further accuracy can be gained by using the consensus approach of ModFOLD. The ModFOLD method is shown to significantly outperform the true MQAPs tested and is competitive with methods which make use of clustering or additional information from multiple servers. Several of the true MQAPs are also shown to add value to most individual fold recognition servers by improving model selection, when applied as a post filter in order to re-rank models. Conclusion: MQAPs should be benchmarked appropriately for the practical context in which they are intended to be used. Clustering based methods are the top performing MQAPs where many models are available from many servers; however, they often do not add value to individual fold recognition servers when limited models are available. Conversely, the true MQAP methods tested can often be used as effective post filters for re-ranking few models from individual fold recognition servers and further improvements can be achieved using a consensus of these methods.

Centennial changes in the heliospheric magnetic field and open solar flux: the consensus view from geomagnetic data and cosmogenic isotopes and its implications

Svalgaard and Cliver (2010) recently reported a consensus between the various reconstructions of the heliospheric field over recent centuries. This is a significant development because, individually, each has uncertainties introduced by instrument calibration drifts, limited numbers of observatories, and the strength of the correlations employed. However, taken collectively, a consistent picture is emerging. We here show that this consensus extends to more data sets and methods than reported by Svalgaard and Cliver, including that used by Lockwood et al. (1999), when their algorithm is used to predict the heliospheric field rather than the open solar flux. One area where there is still some debate relates to the existence and meaning of a floor value to the heliospheric field. From cosmogenic isotope abundances, Steinhilber et al. (2010) have recently deduced that the near-Earth IMF at the end of the Maunder minimum was 1.80 ± 0.59 nT which is considerably lower than the revised floor of 4nT proposed by Svalgaard and Cliver. We here combine cosmogenic and geomagnetic reconstructions and modern observations (with allowance for the effect of solar wind speed and structure on the near-Earth data) to derive an estimate for the open solar flux of (0.48 ± 0.29) × 1014 Wb at the end of the Maunder minimum. By way of comparison, the largest and smallest annual means recorded by instruments in space between 1965 and 2010 are 5.75 × 1014 Wb and 1.37 × 1014 Wb, respectively, set in 1982 and 2009, and the maximum of the 11 year running means was 4.38 × 1014 Wb in 1986. Hence the average open solar flux during the Maunder minimum is found to have been 11% of its peak value during the recent grand solar maximum.