Virtual screening of chemical libraries
Open accessAbstract
Virtual screening uses computer-based methods to discover new ligands on the basis of biological structures. Although widely heralded in the 1970s and 1980s, the technique has since struggled to meet its initial promise, and drug discovery remains dominated by empirical screening. Recent successes in predicting new ligands and their receptor-bound structures, and better rates of ligand discovery compared to empirical screening, have re-ignited interest in virtual screening, which is now widely used in drug discovery, albeit on a more limited scale than empirical screening.
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Accurate prediction of the biochemical properties of small molecules can significantly accelerate drug discovery by reducing the need for expensive lab experiments.
“Accurate prediction of the biochemical properties of small molecules can significantly accelerate drug discovery by reducing the need for expensive lab experiments (Shoichet, 2004; Hughes et al., 2011).”
From WILDS: A Benchmark of in-the-Wild Distribution Shifts (2020) · cites this paper as Shoichet, 2004
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- Authors
- Shoichet, B. K.
- Affiliations
- University of California, San Francisco (US)
- Corresponding author
- Shoichet, Brian K.
- ORCID
- Shoichet, Brian K.
- Venue
- Nature
- Published
- 2004-12
- Volume
- 432
- Issue
- 7019
- Pages
- 862-865
- ISSN
- 0028-0836 (ISSN-L)
- 1476-4687
- PMC
- PMC1360234
- OpenAlex
- W2074978477
- Cited by
- 1,425
- References
- 3
- Citations by year
- 2026: 83 · 2025: 76 · 2024: 73 · 2023: 74 · 2022: 75 · 2021: 76 · 2020: 88 · 2019: 70 · 2018: 80 · 2017: 63 · 2016: 58 · 2015: 56 · 2014: 53 · 2013: 57 · 2012: 72
- FWCI
- 3.19
- Type
- journal article
- Language
- en
- Open access
- green
- www.ncbi.nlm.nih.gov
- Licence
- www.springer.com/tdm (tdm)
- Locations
- Nature (publishedVersion)
- PubMed (publishedVersion)
- PubMed Central (acceptedVersion)
- RePEc: Research Papers in Economics (submittedVersion)
- Funders
- National Institute of General Medical Sciences (R01GM059957)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › Receptor Mechanisms and Signaling
- Life Sciences › Biochemistry, Genetics and Molecular Biology › Molecular Biology › vaccines and immunoinformatics approaches
- Keywords
- virtual screening, chemical libraries, ligand discovery, drug discovery, structure-based drug design
- MeSH terms
- Computer Simulation, Drug Evaluation, Preclinical, Pharmaceutical Preparations, Ligands, Models, Molecular, Molecular Conformation
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