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A Comprehensive Collection of Pain and Opioid Use Disorder Compounds for High-Throughput Screening and Artificial Intelligence-Driven Drug Discovery
Open accessPublished version of a preprint
Abstract
As part of the NIH Helping to End Addiction Long-term (HEAL) Initiative, the National Center for Advancing Translational Sciences is dedicated to the development of new pharmacological tools and investigational drugs for managing and treating pain as well as the prevention and treatment of opioid misuse and addiction. In line with these objectives, we created a comprehensive, annotated small molecule library including drugs, probes, and tool compounds that act on published pain- and addiction-relevant targets. Nearly 3000 small molecules associated with approximately 200 known and hypothesized HEAL targets have been assembled, curated, and annotated in one collection. Physical samples of the library compounds have been acquired and plated in 1536-well format, enabling a rapid and efficient high-throughput screen against a wide range of assays. The creation of the HEAL Targets and Compounds Library, coupled with an integrated computational platform for AI-driven machine learning, structural modeling, and virtual screening, provides a valuable source for strategic drug repurposing, innovative profiling, and hypothesis testing of novel targets related to pain and opioid use disorder (OUD). The library is available to investigators for screening pain and OUD-relevant phenotypes.
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Metadata
- Authors
- Hu, X., Shinn, P., Itkin, Z., Ye, L., Zhang, Y.-Q., Shen, M., Ford-Scheimer, S., & Hall, M. D.
- Affiliations
- National Institutes of Health (US)
- National Center for Advancing Translational Sciences (NCATS), National Institutes of Health, 9800 Medical Center Drive, Rockville, Maryland 20850, United States
- Corresponding author
- Hu, Xin
- Hall, Matthew D.
- Venue
- ACS Pharmacology & Translational Science
- Publisher
- American Chemical Society (ACS)
- Published
- 2024-07-22
- Volume
- 7
- Issue
- 8
- Pages
- 2391-2400
- ISSN
- 2575-9108 (ISSN-L)
- PMC
- PMC11320728
- OpenAlex
- W4400875039
- Cited by
- 3
- References
- 1
- Citations by year
- 2026: 1 · 2025: 2
- FWCI
- 0.64
- Type
- journal article
- Language
- en
- Open access
- green
- doi.org
- Licence
- Locations
- ACS Pharmacology & Translational Science (publishedVersion)
- bioRxiv (Cold Spring Harbor Laboratory) (acceptedVersion, cc-by-nc-nd)
- PubMed Central (publishedVersion)
- PubMed (publishedVersion)
- Funders
- National Center for Advancing Translational Sciences
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Health Sciences › Medicine › Public Health, Environmental and Occupational Health › Opioid Use Disorder Treatment
- Health Sciences › Medicine › Anesthesiology and Pain Medicine › Pain Management and Opioid Use
- Keywords
- pain, opioid use disorder, HEAL Initiative, small molecule library, high-throughput screening, artificial intelligence in drug discovery, virtual screening, drug repurposing, pain pharmacology
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