Journal
DRUG DISCOVERY TODAY
Volume 25, Issue 5, Pages 837-850Publisher
ELSEVIER SCI LTD
DOI: 10.1016/j.drudis.2020.02.002
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Funding
- National Science Foundation [DBI-1832184]
- U.S. Department of Energy [DE-SC0019749]
- National Cancer Institute of the National Institutes of Health [R01GM133198]
- National Institute of Allergy and Infectious Diseases of the National Institutes of Health [R01GM133198]
- National Institute of General Medical Sciences of the National Institutes of Health [R01GM133198]
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Open access to 3D structure information from the Protein Data Bank (PDB) facilitated discovery and development of >90% of the 79 new antineoplastic agents (54 small molecules, 25 biologics) with known molecular targets approved by the FDA 2010-2018. Analyses of PDB holdings, the scientific literature and related documents for each drug-target combination revealed that the impact of public-domain 3D structure data was broad and substantial, ranging from understanding target biology (similar to 95% of all targets) to identifying a given target as probably druggable (similar to 95% of all targets) to structure-guided lead optimization (>70% of all small-molecule drugs). In addition to aggregate impact assessments, illustrative case studies are presented for three protein kinase inhibitors, an allosteric enzyme inhibitor and seven advanced-stage melanoma therapeutics.
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