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Impact of structural biologists and the Protein Data Bank on small-molecule drug discovery and development

Impact of structural biologists and the Protein Data Bank on small-molecule drug discovery and development
The Protein Data Bank (PDB) is an international core data resource central to fundamental biology, biomedicine, bioenergy, and biotechnology/bioengineering. Now celebrating its 50th anniversary, the PDB houses >175,000 experimentally determined atomic structures of proteins, nucleic acids, and their complexes with one another and small molecules and drugs. The importance of three-dimensional (3D) biostructure information for research and education obtains from the intimate link between molecular form and function evident throughout biology. Among the most prolific consumers of PDB data are biomedical researchers, who rely on the open access resource as the authoritative source of well-validated, expertly curated biostructures. This review recounts how the PDB grew from just seven protein structures to contain more than 49,000 structures of human proteins that have proven critical for understanding their roles in human health and disease. It then describes how these structures are used in academe and industry to validate drug targets, assess target druggability, characterize how tool compounds and other small-molecules bind to drug targets, guide medicinal chemistry optimization of binding affinity and selectivity, and overcome challenges during preclinical drug development. Three case studies drawn from oncology exemplify how structural biologists and open access to PDB structures impacted recent regulatory approvals of antineoplastic drugs.
- Rutgers, The State University of New Jersey United States
- University of California, San Diego United States
- Rutgers University New Brunswick United States
- Rutgers Cancer Institute of New Jersey United States
- San Diego Supercomputer Center United States
Small Molecule Libraries, Drug Delivery Systems, Drug Development, Protein Conformation, JBC Reviews, Drug Discovery, Information Storage and Retrieval, Proteins, Databases, Protein
Small Molecule Libraries, Drug Delivery Systems, Drug Development, Protein Conformation, JBC Reviews, Drug Discovery, Information Storage and Retrieval, Proteins, Databases, Protein
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citations This is an alternative to the "Influence" indicator, which also reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).30 popularity This indicator reflects the "current" impact/attention (the "hype") of an article in the research community at large, based on the underlying citation network.Top 10% influence This indicator reflects the overall/total impact of an article in the research community at large, based on the underlying citation network (diachronically).Top 10% impulse This indicator reflects the initial momentum of an article directly after its publication, based on the underlying citation network.Top 10%