For nearly two decades, the Collaborative Computational Project for NMR (CCPN) has been building the software that lets scientists turn raw nuclear magnetic resonance data into 3D structures of proteins and other biological molecules. This matters because NMR is one of only three core techniques for determining molecular structures—alongside X-ray crystallography and cryo-electron microscopy—but its data has traditionally been difficult to extract and analyse. Existing tools were often disconnected, poorly integrated, and hard to use. CCPN acts as a central interface, connecting researchers to those tools and promoting shared standards and best practices. Over the next five years, CCPN will expand its software to support three distinct areas. In fundamental biology, it will automate data analysis and structure validation. In medicine, its AnalysisMetabolomics platform will help non-expert users identify metabolic pathways in cells and humans, with streamlined tools for depositing data in public repositories. For industry, CCPN will enhance applications such as fragment-based drug discovery and small-molecule docking, working with academic and industrial partners to optimise workflows. If successful, CCPN will continue quietly underpinning much of the UK’s biological NMR infrastructure—enabling faster discoveries in drug development, disease metabolism, and molecular biology without researchers needing to build their own computational tools from scratch.
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Structural biology concerns the study of the three-dimensional structure of biological macromolecules and their interactions. Biomolecular Nuclear Magnetic Resonance (NMR) spectroscopy is one of three core techniques in structural biology, and highly complementary to the other two, i.e. X-ray crystallography and Cryo EM. Extracting information from NMR data has traditionally been complex and non-intuitive. Many smart and innovative tools have been developed, which unfortunately often have been disconnected and not well integrated and sometimes hard to use. For nearly two decades, the Collaborative Computational Project for NMR (CCPN) has been central in providing a connecting interface between the NMR data and many of these tools. CCPN also actively promotes the sharing and exchange of knowledge and best practices. CCPN also actively engages with the UK and international research communities in all matters relating to research funding and policies. The CCPN aims to continue its immense value to the scientific community over the next 5 years by pursuing the following specific objectives: 1. Development of software relevant for NMR CCPN will improve, maintain and expand its programmes, to provide for new functionalities, improved handling, and better speeds. Through fortnightly updates and regular new releases, we will ensure the proper functioning of the software across multiple platforms. We will continuously work on interoperability of our software with other NMR programmes and implement relevant tools for reporting and research data management. 2. NMR in support of Biological Sciences We will facilitate and implement the latest computational tools and developments for NMR data analysis, automation, structure generation and validation. 3. NMR in support of Medicine NMR metabolomics is a thriving field that generates crucial knowledge on metabolic pathways from cells to organisms, including humans. We have designed AnalysisMetabolomics to leverage its power and we will focus on tools for non-expert users, streamlined annotation, assignment, metadata and deposition in public repositories. 4. NMR in support of Industry In collaboration with industrial and academic partners, we will test and enhance applications that are useful to industry. Examples are AnalysisScreen, small-molecule (NMR-assisted) docking procedures to optimise workflows and efficiency and ChemBuild to assist with fragment-based drug discovery. 5. Outreach and training Through its active outreach programme, engaging with all stakeholders including national and major international NMR facilities, CCPN will promote the continuous exchange of knowledge, provide training and support the adoption of best practices in NMR. There is a growing body of "how to" videos available on the website. CCPN will actively continue to promote and develop community data standards (NEF), and will take a leading role in discussions on research funding and policies. CCPN will continue its crucial role as intermediary between the UK and international NMR community, by fostering contacts with (inter-)national NMR facilities, other CCPs, the international wwPDB and NEF efforts. To strengthen the UK NMR community, we will continue the successful series of UK CCPN conferences and teaching programs, our 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. In short, CCPN will continue to make a crucial difference to the biological NMR community in different fields such as Medicine and Industry as well as its traditional base of the biological sciences by acting as a focal point for technology development, collaboration and sharing best practices. Ultimately, researchers who are empowered with the best tools have more time to make new discoveries.
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