The road to success: drawing parallels between 'road' and 'research data' infrastructures to foster understanding between service providers, funders and policymakers.

The work of data research infrastructure operators is poorly understood, yet the services they provide are used by millions of scientists across the planet. As the data services and the underlying infrastructure are typically funded through the public purse, it is essential that policymakers, research funders, experts reviewing funding proposals, and possibly even end-users are equipped with a good understanding of the daily tasks of service providers. We suggest drawing parallels between research data infrastructure and road infrastructure.

Facilities that make the PDB data collection more powerful.

We describe a series of databases and tools that directly or indirectly support biomedical research on macromolecules, with focus on their applicability in protein structure bioinformatics research. DSSP, that determines secondary structures of proteins, has been updated to work well with extremely large structures in multiple formats. The PDBREPORT database that lists anomalies in protein structures has been remade to remove many small problems.

The bio.tools registry of software tools and data resources for the life sciences.

Bioinformaticians and biologists rely increasingly upon workflows for the flexible utilization of the many life science tools that are needed to optimally convert data into knowledge. We outline a pan-European enterprise to provide a catalogue ( https://bio.tools ) of tools and databases that can be used in these workflows.

Bioinformatics in the Netherlands: the value of a nationwide community.

This review provides a historical overview of the inception and development of bioinformatics research in the Netherlands. Rooted in theoretical biology by foundational figures such as Paulien Hogeweg (at Utrecht University since the 1970s), the developments leading to organizational structures supporting a relatively large Dutch bioinformatics community will be reviewed. We will show that the most valuable resource that we have built over these years is the close-knit national expert community that is well engaged in basic and translational life science research programmes.

Four simple recommendations to encourage best practices in research software.

Scientific research relies on computer software, yet software is not always developed following practices that ensure its quality and sustainability. This manuscript does not aim to propose new software development best practices, but rather to provide simple recommendations that encourage the adoption of existing best practices. Software development best practices promote better quality software, and better quality software improves the reproducibility and reusability of research.

Top 10 metrics for life science software good practices.

Metrics for assessing adoption of good development practices are a useful way to ensure that software is sustainable, reusable and functional. Sustainability means that the software used today will be available - and continue to be improved and supported - in the future. We report here an initial set of metrics that measure good practices in software development.

The Dutch Techcentre for Life Sciences: Enabling data-intensive life science research in the Netherlands.

We describe the Data programme of the Dutch Techcentre for Life Sciences (DTL, www.dtls.nl).

Assignment of protonation states in proteins and ligands: combining pKa prediction with hydrogen bonding network optimization.

Among the many applications of molecular modeling, drug design is probably the one with the highest demands on the accuracy of the underlying structures. During lead optimization, the position of every atom in the binding site should ideally be known with high precision to identify those chemical modifications that are most likely to increase drug affinity. Unfortunately, X-ray crystallography at common resolution yields an electron density map that is too coarse, since the chemical elements and their protonation states cannot be fully resolved.

The value of data.

Data citation and the derivation of semantic constructs directly from datasets have now both found their place in scientific communication. The social challenge facing us is to maintain the value of traditional narrative publications and their relationship to the datasets they report upon while at the same time developing appropriate metrics for citation of data and data constructs.

A high-throughput processing service for retention time alignment of complex proteomics and metabolomics LC-MS data.

Unlabelled: Warp2D is a novel time alignment approach, which uses the overlapping peak volume of the reference and sample peak lists to correct misleading peak shifts. Here, we present an easy-to-use web interface for high-throughput Warp2D batch processing time alignment service using the Dutch Life Science Grid, reducing processing time from days to hours. This service provides the warping function, the sample chromatogram peak list with adjusted retention times and normalized quality scores based on the sum of overlapping peak volume of all peaks.

A series of PDB related databases for everyday needs.

The Protein Data Bank (PDB) is the world-wide repository of macromolecular structure information. We present a series of databases that run parallel to the PDB. Each database holds one entry, if possible, for each PDB entry.

Probability plots based on Student's t-distribution.

The validity of the normal distribution as an error model is commonly tested with a (half) normal probability plot. Real data often contain outliers. The use of t-distributions in a probability plot to model such data more realistically is described.

Determination of absolute structure using Bayesian statistics on Bijvoet differences.

A new probabilistic approach is introduced for the determination of the absolute structure of a compound which is known to be enantiopure based on Bijvoet-pair intensity differences. The new method provides relative probabilities for different models of the chiral composition of the structure. The outcome of this type of analysis can also be cast in the form of a new value, along with associated standard uncertainty, that resembles the value of the well known Flack x parameter.