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Harnessing systematic protein-ligand interaction fingerprints for drug discovery
Open accessPreprint — published as 10.1016/j.drudis.2022.07.004 · Paper page
Abstract
Determining protein-ligand interaction characteristics and mechanisms is critical in the drug discovery process. Here we review recent progress and successful applications of a systematic protein-ligand interaction fingerprint (IFP) approach for investigating proteome-wide protein-ligand interactions for drug development. Specifically, we review the use of this IFP approach for revealing polypharmacology across the whole kinome, predicting promising targets from which to design allosteric inhibitors and covalent kinase inhibitors, uncovering the binding mechanisms of drugs of interest, and demonstrating resistant mechanisms of specific drugs. Together, we demonstrate that the IFP strategy is efficient and practical for drug design research and development in the current era of big data.
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Cites
Highly accurate protein structure prediction with AlphaFold
Jumper, J., Evans, R., Pritzel, A., Green, T., Figurnov, M., Ronneberger, O., Tunyasuvunakool, K., Bates, R., Žídek, A., Potapenko, A., et al. (2021) · Nature · doi:10.1038/s41586-021-03819-2 · Cited by 43,764
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Metadata
- Authors
- Zhao, Z., & Bourne, P. E.
- Affiliations
- University of Virginia (US)
- Corresponding author
- Zhao, Zheng
- Bourne, Philip E.
- Venue
- Drug Discovery Today
- Publisher
- American Chemical Society (ACS)
- Published
- 2022-07-18
- Volume
- 27
- Issue
- 10
- Pages
- 103319-103319
- ISSN
- 1359-6446 (ISSN-L)
- OpenAlex
- W4285601000
- Cited by
- 41
- References
- 1
- Citations by year
- 2026: 4 · 2025: 11 · 2024: 13 · 2023: 10 · 2022: 3
- FWCI
- 0.80
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- Locations
- Drug Discovery Today (publishedVersion)
- ChemRxiv (acceptedVersion, cc-by-nc-nd)
- PubMed (publishedVersion)
- Funders
- City University of New York
- University of Virginia
- Centre National de la Recherche Scientifique
- University of Science and Technology of China
- National Institutes of Health
- High Magnetic Field Laboratory, Chinese Academy of Sciences
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Bioinformatics and Genomic Networks
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Protein Interaction Studies and Fluorescence Analysis
- Keywords
- protein-ligand interaction fingerprints, polypharmacology, allosteric inhibitors, covalent kinase inhibitors, drug binding mechanism, drug resistance mechanisms, target identification
- MeSH terms
- Ligands, Protein Kinases, Proteome, Protein Kinase Inhibitors, Drug Discovery, Polypharmacology
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