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Role of computer-aided drug design in modern drug discovery
Abstract
Drug discovery utilizes chemical biology and computational drug design approaches for the efficient identification and optimization of lead compounds. Chemical biology is mostly involved in the elucidation of the biological function of a target and the mechanism of action of a chemical modulator. On the other hand, computer-aided drug design makes use of the structural knowledge of either the target (structure-based) or known ligands with bioactivity (ligand-based) to facilitate the determination of promising candidate drugs. Various virtual screening techniques are now being used by both pharmaceutical companies and academic research groups to reduce the cost and time required for the discovery of a potent drug. Despite the rapid advances in these methods, continuous improvements are critical for future drug discovery tools. Advantages presented by structure-based and ligand-based drug design suggest that their complementary use, as well as their integration with experimental routines, has a powerful impact on rational drug design. In this article, we give an overview of the current computational drug design and their application in integrated rational drug development to aid in the progress of drug discovery research.
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“Computer-aided drug design has helped expedite the development of small-molecule inhibitors.172,173”
From Chasing molecular glue degraders: screening approaches (2022) · cites this paper as [172]
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Metadata
- Authors
- Macalino, S. J. Y., Gosu, V., Hong, S., & Choi, S.
- Affiliations
- Ewha Womans University (KR)
- Corresponding author
- Choi, Sun
- Venue
- Archives of Pharmacal Research
- Published
- 2015-07-25
- Volume
- 38
- Issue
- 9
- Pages
- 1686-1701
- ISSN
- 0253-6269 (ISSN-L)
- 1976-3786
- OpenAlex
- W1854810044
- Cited by
- 762
- References
- 156
- Citations by year
- 2026: 65 · 2025: 80 · 2024: 109 · 2023: 146 · 2022: 105 · 2021: 96 · 2020: 60 · 2019: 41 · 2018: 31 · 2017: 15 · 2016: 10 · 2015: 2
- FWCI
- 2.08
- Type
- journal article
- Language
- en
- Open access
- closed
- Licence
- Locations
- Archives of Pharmacal Research (publishedVersion)
- PubMed (publishedVersion)
- Funders
- The Ministry of Science, ICT & Future Planning (MSIP) and National Research Foundation of Korea (2011-0028885)
- Topics
- Life Sciences › Pharmacology, Toxicology and Pharmaceutics › Drug Discovery › Computational Drug Discovery Methods
- Health Sciences › Medicine › Pharmacology (medical) › Cholinesterase and Neurodegenerative Diseases
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Characterization of Heterocyclic Compounds
- Keywords
- computer-aided drug design, drug discovery, structure-based drug design, ligand-based drug design, virtual screening, chemical biology, lead optimization, rational drug design
- MeSH terms
- Animals, Pharmaceutical Preparations, Humans, Drug Design, Computer-Aided Design, Protein Structure, Secondary, Protein Structure, Tertiary, Quantitative Structure-Activity Relationship, Drug Discovery
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