Biological Magnetic Resonance Data Bank Hoch, Jeffrey C; Baskaran, Kumaran; Burr, Harrison ...
Nucleic acids research,
01/2023, Letnik:
51, Številka:
D1
Journal Article
Recenzirano
Odprti dostop
The Biological Magnetic Resonance Data Bank (BMRB, https://bmrb.io) is the international open data repository for biomolecular nuclear magnetic resonance (NMR) data. Comprised of both empirical and ...derived data, BMRB has applications in the study of biomacromolecular structure and dynamics, biomolecular interactions, drug discovery, intrinsically disordered proteins, natural products, biomarkers, and metabolomics. Advances including GHz-class NMR instruments, national and trans-national NMR cyberinfrastructure, hybrid structural biology methods and machine learning are driving increases in the amount, type, and applications of NMR data in the biosciences. BMRB is a Core Archive and member of the World-wide Protein Data Bank (wwPDB).
Advances in computation have been enabling many recent advances in biomolecular applications of NMR. Due to the wide diversity of applications of NMR, the number and variety of software packages for ...processing and analyzing NMR data is quite large, with labs relying on dozens, if not hundreds of software packages. Discovery, acquisition, installation, and maintenance of all these packages is a burdensome task. Because the majority of software packages originate in academic labs, persistence of the software is compromised when developers graduate, funding ceases, or investigators turn to other projects. To simplify access to and use of biomolecular NMR software, foster persistence, and enhance reproducibility of computational workflows, we have developed NMRbox, a shared resource for NMR software and computation. NMRbox employs virtualization to provide a comprehensive software environment preconfigured with hundreds of software packages, available as a downloadable virtual machine or as a Platform-as-a-Service supported by a dedicated compute cloud. Ongoing development includes a metadata harvester to regularize, annotate, and preserve workflows and facilitate and enhance data depositions to BioMagResBank, and tools for Bayesian inference to enhance the robustness and extensibility of computational analyses. In addition to facilitating use and preservation of the rich and dynamic software environment for biomolecular NMR, NMRbox fosters the development and deployment of a new class of metasoftware packages. NMRbox is freely available to not-for-profit users.
This paper reports on the ongoing activities and curation practices of the National Center for Biomolecular NMR Data Processing and Analysis. Over the past several years, the Center has been ...developing and extending computational workflow management software for use by a community of biomolecular NMR spectroscopists. Previous work had been to refactor the workflow system to utilize the PREMIS framework for reporting retrospective provenance as well as for sharing workflows between scientists and to support data reuse. In this paper, we report on our recent efforts to embed analytics within the workflow execution and within provenance tracking. Important metrics for each of the intermediate datasets are included within the corresponding PREMIS intellectual object, which allows for both inspection of the operation of individual actors as well as visualization of the changes throughout a full processing workflow. These metrics can be viewed within the workflow management system or through standalone metadata widgets. Our approach is to support a hybrid approach of both automated, workflow execution as well as manual intervention and metadata management. In this combination, the workflow system and metadata widgets encourage the domain experts to be avid curators of the data which they create, fostering both computational reproducibility and scientific data reuse.
Minimotif Miner (MnM available at http://minimotifminer.org or http://mnm.engr.uconn.edu) is an online database for identifying new minimotifs in protein queries. Minimotifs are short contiguous ...peptide sequences that have a known function in at least one protein. Here we report the third release of the MnM database which has now grown 60-fold to approximately 300 000 minimotifs. Since short minimotifs are by their nature not very complex we also summarize a new set of false-positive filters and linear regression scoring that vastly enhance minimotif prediction accuracy on a test data set. This online database can be used to predict new functions in proteins and causes of disease.
In addition to large domains, many short motifs mediate functional post-translational modification of proteins as well as protein-protein interactions and protein trafficking functions. We have ...constructed a motif database comprising 312 unique motifs and a web-based tool for identifying motifs in proteins. Functional motifs predicted by MnM can be ranked by several approaches, and we validated these scores by analyzing thousands of confirmed examples and by confirming prediction of previously unidentified 14-3-3 motifs in EFF-1.
The Biological Magnetic Resonance Data Bank (BMRB) has served the NMR structural biology community for 40 years, and has been instrumental in the development of many widely-used tools. It fosters the ...reuse of data resources in structural biology by embodying the FAIR data principles (Findable, Accessible, Inter-operable, and Re-usable). NMRbox is less than a decade old, but complements BMRB by providing NMR software and high-performance computing resources, facilitating the reuse of software resources. BMRB and NMRbox both facilitate reproducible research. NMRbox also fosters the development and deployment of complex meta-software. Combining BMRB and NMRbox helps speed and simplify workflows that utilize BMRB, and enables facile federation of BMRB with other data repositories. Utilization of BMRB and NMRbox in tandem will enable additional advances, such as machine learning, that are poised to become increasingly powerful.
Reproducibility is a cornerstone of the scientific method, essential for validation of results by independent laboratories and the sine qua non of scientific progress. A key step toward ...reproducibility of biomolecular NMR studies was the establishment of public data repositories (PDB and BMRB). Nevertheless, bio-NMR studies routinely fall short of the requirement for reproducibility that all the data needed to reproduce the results are published. A key limitation is that considerable metadata goes unpublished, notably manual interventions that are typically applied during the assignment of multidimensional NMR spectra. A general solution to this problem has been elusive, in part because of the wide range of approaches and software packages employed in the analysis of protein NMR spectra. Here we describe an approach for capturing missing metadata during the assignment of protein NMR spectra that can be generalized to arbitrary workflows, different software packages, other biomolecules, or other stages of data analysis in bio-NMR. We also present extensions to the NMR-STAR data dictionary that enable machine archival and retrieval of the “missing” metadata.
This paper describes our recent and ongoing efforts for enhancing the curation of scientific workflows to improve reproducibility and reusability of biomolecular nuclear magnetic resonance (bioNMR) ...data. Our efforts have focused on both developing a workflow management system, called CONNJUR Workflow Builder (CWB), as well as refactoring our workflow data model to make use of the PREMIS model for digital preservation. This revised workflow management system will be available through the NMRbox cloud-computing platform for bioNMR. In addition, we are implementing a new file structure which bundles the original binary data files along with PREMIS XML records describing the provenance of the data. These are packaged together using a standardized file archive utility. In this manner, the provenance and data curation information is maintained together along with the scientific data. The benefits and limitations of these approaches as well as future directions are discussed.
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