Advances in Computational Structure-Based Drug Design and Application in Drug Discovery
Abstract
Compared with the increasing and widespread bacterial resistance to clinical medicines and the urgent need for cures of intractable diseases, there is a dramatic decline in the numbers of drugs reaching the market or clinical trials. Accordingly, it has become imperative to discover more rational and efficient strategies to design and develop novel drugs. Structure-based drug design/discovery (SBDD) is one of the computer-aided methods, by which novel drugs are designed or discovered based on the knowledge of 3D structures of the relevant specific targets. During the past few decades, the great potentials and success of SBDD have been seen in the field of drug discovery. In this review, we present an overview of the key mechanisms of SBDD, the frequently used computer programs in SBDD and the reported successful cases. Finally, several typical design processes of lead components from SBDD are also highlighted in detail, such as the discovery of inhibitors of G protein-coupled receptors (GPCRs), antibacterial drugs, and anti-cancer drugs.
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Computer-aided drug design has helped expedite development of small-molecule inhibitors.
“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 [173]
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- Authors
- Wang, T., Wu, M.-B., Zhang, R.-H., Chen, Z.-J., Hua, C., Lin, J.-P., & Yang, L.-R.
- ORCID
- Wang, Tao
- Venue
- Current Topics in Medicinal Chemistry
- Publisher
- Bentham Science Publishers Ltd.
- Published
- 2015-11-25
- Volume
- 16
- Issue
- 9
- Pages
- 901-916
- ISSN
- 1568-0266 (ISSN-L)
- OpenAlex
- W2267582375
- Cited by
- 56
- References
- 0
- Citations by year
- 2026: 2 · 2025: 3 · 2024: 6 · 2023: 6 · 2022: 5 · 2021: 4 · 2020: 10 · 2019: 8 · 2018: 6 · 2017: 3 · 2016: 1 · 2015: 1
- FWCI
- 3.77
- Type
- journal article
- Language
- en
- Open access
- closed
- Locations
- Current Topics in Medicinal Chemistry (publishedVersion)
- PubMed (publishedVersion)
- Topics
- Physical Sciences › Computer Science › Computational Theory and Mathematics › Computational Drug Discovery Methods
- Health Sciences › Medicine › Pharmacology › Cholinesterase and Neurodegenerative Diseases
- Physical Sciences › Chemistry › Organic Chemistry › Synthesis and Characterization of Heterocyclic Compounds
- Keywords
- structure-based drug design, computer-aided drug design, drug discovery, antibacterial agents, anticancer agents, antibiotic resistance, lead compound design, molecular docking, molecular dynamics simulation
- MeSH terms
- Models, Molecular, Drug Design, Molecular Structure, Drug Discovery
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