The Collaborative Computational Project for NMR (CCPN): data analysis, integration and partnerships for NMR in the biosciences

The Collaborative Computing Project for NMR (CCPN) was started in 2000 to improve the interoperability of software for biomolecular Nuclear Magnetic Resonance (NMR), and to promote a collaborative community for software users and programmers. Over the past fifteen years, the project has produced the CcpNmr suite of software for interactive NMR data analysis and software integration, which is now used worldwide by >1000 users. Through its conferences and workshops, CCPN also promotes best practices in both computational and experimental aspects of NMR, thus helping to maximise the impact of biological NMR research. CCPN has a leading role in the development of a NMR data-exchange format and coordination of NMR instrumentation proposals for RCUK and BIS.
With the current proposal we seek to continue the CCPN project and to further expand its user community. Hence, over the next grant period we aim to:
1. Maintain and expand the CCPN code base.
2. Expand the capabilities and versatility of the CCPN software package.
3. Facilitate NMR-based scientific developments in collaboration with the partners of the project and the NMR community at large.
4. Promote and expand user uptake and user development of the software.
5. Provide support for research data management (RDM).
6. Support the training of researchers, sharing of knowledge and exchange of best-practices by the UK and international NMR community.

Version-3 of the CcpNmr suite has led to new, user-friendly applications with four different components: AnalysisAssign, AnalysisStructure, AnalysisMetabolomics and AnalysisScreen, which each cover different aspects of biomolecular NMR. The programs use a new, modern intuitive graphical interface with drag-and-drop. We will ensure that current and newly developed software components will continue to be easy to use, fully documented and thoroughly tested, with dedicated modules for specialised tasks and means to interact with external programs and services. This will provide flexible tools to support scientific collaborations and advance important areas such as solid state NMR, metabolomics and small molecule screening.

To promote CCPN and increase user uptake, together with our partners we will embed CCPN in a broad range of scientific projects, enhancing its impact in the structural biological community. The greatly enhanced flexibility of the code will promote dedicated program adaptation to the working procedures of individual laboratories. We plan to use the modular capabilities of version-3 and the reorganised library of high-level utility functions to allow for more groups to start writing software for their own specific practices. CCPN will also foster its collaborations with industry. The CCPN software will be extensively demonstrated through workshops and documentation.

CCPN will continue its crucial role as intermediary between the UK and international NMR community, by fostering contacts with the national NMR facilities, MRC-Francis Crick Institute, HWB-NMR, and Warwick solid-state NMR facility, other CCPs, the international WeNMR, CASD-NMR and NEF efforts.
To strengthen the UK NMR community, we will continue the successful series of UK CCPN conferences and teaching programs for all researchers. We will also continue the comprehensive help and support for CCPN users, participate in international efforts in knowledge sharing and exchange of best practices, and engage in training and teaching through workshops, papers and (video) tutorials.
Oversight of the project will be maintained by the CCPN Executive Committee, with representative members from the UK NMR community and CCPN's international Scientific Advisory Board.

The CCPN project constitutes a long-standing, highly-regarded, advanced technological software development and community-building project. Its continued development and maintenance is crucial, for the field of NMR spectroscopy itself, because it is the only fully capable and up-to-date NMR analysis platform, and also for the larger scientific and societal context as a result of CCPN's role in the development of international standards for data deposition and remediation. Thus, CCPN serves as an example of the acknowledged imperative for the UK to be a leader in the global knowledge economy.
The impact extends to a number of areas:
1. Supporting academic research excellence. The CCPN software package is essential for the research of a large number of UK and worldwide NMR scientists active in the biomedical sciences, including many MRC-funded PIs. Continuing support, improvement and expansion of the software with the latest state-of-the-art tools is essential, as the improved tools developed by CCPN and its partners drives their biomedical NMR-based research programs and stimulate the developments in data-centred science and -omics type research.
2. Support for industrial innovation and research capacity. Both drug discovery and metabolomics require the development of dedicated software tools. By developing an open-source, readily customisable software platform, CCPN supports industrial innovation, in particular for small- and medium- sized companies that alone cannot afford the development of the technologically demanding NMR technique. The continuing industrial support of CCPN underscores this notion.
3. Providing a scientifically well-trained professional workforce. The presence of a well-educated and technologically skilled workforce is crucial for societal development. CCPN provides direct training for graduate students and post-docs who will soon contribute to the core of the UK technological workforce. By interacting with CCPN at conferences and workshops and by using its technological base, they are trained in scientific thinking, problem solving and scientific software development. These skills are widely applicable and are useful well beyond the specific problems where they were first applied.
4. Driving technological developments that benefit the UK population through improved health-care. NMR has emerged as a crucial tool in the quest for dedicated, personalised medicine approaches. Not only does NMR contribute to our understanding of the structure and interactions of biomolecules in a variety of states (folded, aggregated, unfolded), NMR-assisted drug discovery has also proved to be one of the leading components in the search for new therapeutic agents, not least in methods for fragment-based lead compound identification. Metabolomics presents a second area of technological development of great potential benefit to the general UK public. Accurate, detailed and timely detection of disease is nearly always beneficial for effective treatment and improves the chances of recovery. NMR has emerged as an excellent tool for the analysis of body fluids and for the attempts to elucidate relevant biomarkers. Specific metabolite patterns are starting to be recognised and correlated with specific disease states. Thus, NMR provides for a great potential as diagnostic tool that will benefit the society at large.
5. Education of the general public. Current high-school students present the future generation of potential scientists. The NMR technique is part of the GCE A- level chemistry curriculum. The self-contained nature of the CCPN software tools and their dedicated provisions for 1D data, provide for an excellent way to familiarise the students with the curriculum objectives. By providing actual NMR data together with suitable tools, tutorial videos and hands-on approaches, the students' imagination will be aroused.