Principles of early drug discovery
Open accessAbstract
Developing a new drug from original idea to the launch of a finished product is a complex process which can take 12-15 years and cost in excess of $1 billion. The idea for a target can come from a variety of sources including academic and clinical research and from the commercial sector. It may take many years to build up a body of supporting evidence before selecting a target for a costly drug discovery programme. Once a target has been chosen, the pharmaceutical industry and more recently some academic centres have streamlined a number of early processes to identify molecules which possess suitable characteristics to make acceptable drugs. This review will look at key preclinical stages of the drug discovery process, from initial target identification and validation, through assay development, high throughput screening, hit identification, lead optimization and finally the selection of a candidate molecule for clinical development.
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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 Hughes et al., 2011
The Structural aided drug design section says virtual screening can identify starting structures without expensive large-library screens, and Screen Description Comments says computer-assisted analysis reduces the number of compounds screened. The paper does not establish that accurate prediction of small molecules’ biochemical properties generally accelerates drug discovery. (LLM, conf=0.84)
Experimental — accuracy not yet measuredDrug discovery and development is an immensely long, costly, and complex process that can often take more than 10 years from identification of molecular targets until a drug product is approved and marketed.
“Drug discovery and development is an immensely long, costly, and complex process that can often take more than 10 years from identification of molecular targets until a drug product is approved and marketed.”
From The rise of artificial intelligence in healthcare applications (2020) · cites this paper as [14]
Most drug candidates fail sometime during development and never make it onto the market.
“Any failure during this process has a large financial impact, and in fact most drug candidates fail sometime during development and never make it onto the market.”
From The rise of artificial intelligence in healthcare applications (2020) · cites this paper as [14]
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- Authors
- Hughes, J., Rees, S., Kalindjian, S., & Philpott, K.
- Affiliations
- GlaxoSmithKline (United Kingdom) (GB)
- King's College London (GB)
- Venue
- British Journal of Pharmacology
- Publisher
- Wiley
- Published
- 2011-02-22
- Volume
- 162
- Issue
- 6
- Pages
- 1239-1249
- ISSN
- 0007-1188 (ISSN-L)
- 1476-5381
- PMC
- PMC3058157
- OpenAlex
- W1500036797
- Cited by
- 2,859
- References
- 25
- Citations by year
- 2026: 261 · 2025: 346 · 2024: 374 · 2023: 349 · 2022: 298 · 2021: 289 · 2020: 226 · 2019: 144 · 2018: 161 · 2017: 130 · 2016: 104 · 2015: 85 · 2014: 57 · 2013: 19 · 2012: 10
- FWCI
- 10.83
- Type
- journal article
- Language
- en
- Open access
- bronze
- doi.org
- Locations
- British Journal of Pharmacology (publishedVersion)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- Funders
- Wellcome Trust
- Medical Research Council
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Health Sciences › Veterinary › Small Animals › Animal testing and alternatives
- Health Sciences › Medicine › Reproductive Medicine › Science, Research, and Medicine
- Keywords
- early drug discovery, target identification, target validation, assay development, high-throughput screening, hit identification, lead optimization, preclinical drug development, candidate selection, pharmaceutical industry
- MeSH terms
- Drug Industry, Drug Evaluation, Preclinical, Humans, Drug Design, Drug Discovery, High-Throughput Screening Assays, Molecular Targeted Therapy
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