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Satish kumar Yadav, Mohd. Wasiullah, Piyush Yadav, Anand Prakash, Mr. Sushil Yadav,
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Abstract
nComputer-aided drug design (CADD) has emerged as a crucial tool in the drug discovery process, offering a time-efficient and cost-effective approach to identifying potential drug candidates. This review aims to provide an overview of modern CADD methods, including high-throughput screening (HTS), structure-based drug design (SBDD), ligand-based drug design (LBDD), structure-based virtual screening (SBVS), and ligand-based virtual screening (LBVS). We discuss the basic principles, applicability, and limitations of each method, highlighting their advantages and disadvantages. The review also explores the role of computational tools in improving the efficiency and effectiveness of the drug discovery and development pipeline.
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Keywords: Computer-Aided Drug Design, CADD methods, molecular docking, pharmacophore modelling, virtual screening, molecular dynamics simulations, machine learning, artificial intelligence, drug discovery, challenges, advancements, emerging trends.
n[if 424 equals=”Regular Issue”][This article belongs to Research & Reviews: A Journal of Dentistry(rrjod)]
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References
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- Sliwoski, G., Kothiwale, S., Meiler, J., & Lowe, E. W. (2014). Computational methods in drug discovery. Pharmacological reviews, 66(1), 334-395.
- Kapetanovic, I. M. (2008). Computer-aided drug discovery and development (CADDD): in silico-chemico-biological approach. Chemico-biological interactions, 171(2), 165-176.
- Jorgensen, W. L. (2004). The many roles of computation in drug discovery. Science, 303(5665), 1813-1818.
- Irwin, J. J., & Shoichet, B. K. (2005). ZINC–a free database of commercially available compounds for virtual screening. Journal of chemical information and modeling, 45(1), 177-182.
- Schneider, G., & Fechner, U. (2005). Computer-based de novo design of drug-like molecules. Nature Reviews Drug Discovery, 4(8), 649-663.
- Principle and Applications of Structure Based Drug Design. Drug Des. 12:235 (2023).
- Structure-Based Drug Design Strategies and Challenges – PubMed.
- Experimental Therapeutics Institute Structure Based Drug Discovery.
- Structure-based drug design (SBDD) – GARDP Revive.
- Structure-Based Functional Design of Drugs: From Target to Lead CompoundAmy C. Anderson.
- Leach, A. R., & Gillet, V. J. (2016). An Introduction to Chemoinformatics (Vol. 49). Springer Science & Business Media.
- Computer-Aided Drug Design (CADD): Types, Uses, Examples, Softwares- Microbes notes
- Modern Tools and Techniques in Computer-Aided Drug Design. Available at: ResearchGate
- Recent Advancements in Computer-Aided Drug Design. Available at: ScienceDirect
- Kitchen, D. B., Decornez, H., Furr, J. R., & Bajorath, J. (2004). Docking and scoring in virtual screening for drug discovery: methods and applications. Nature Reviews Drug Discovery, 3(11), 935-949.
- Shoichet, B. K. (2004). Virtual screening of chemical libraries. Nature, 432(7019), 862-865.
- Tuccinardi, T. (2020). Docking-Based Virtual Screening: Recent Developments. Comprehensive Medicinal Chemistry III, 285-313.
- Truchon, J. F., & Bayly, C. I. (2007). Evaluating virtual screening methods: good and bad metrics for the” early recognition” problem. Journal of chemical information and modeling, 47(2), 488-508.
- Lyne, P. D., Lamb, M. L., & Saeh, J. C. (2006). Accurate prediction of the relative potencies of members of a series of kinase inhibitors using molecular docking and MM-GBSA scoring. Journal of Medicinal Chemistry, 49(16), 4805-4808.
- Cramer, R. D., & Patterson, D. E. (2015). Bunce NJ. Comparative molecular field analysis (CoMFA). 1. Effect of shape on binding of steroids to carrier proteins. Journal of the American Chemical Society, 110(18), 5959-5967.
- Sliwoski, G., Kothiwale, S., Meiler, J., & Lowe, E. W. (2014). Computational methods in drug discovery. Pharmacological Reviews, 66(1), 334-395.
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Volume | 15 | |
[if 424 equals=”Regular Issue”]Issue[/if 424][if 424 equals=”Special Issue”]Special Issue[/if 424] [if 424 equals=”Conference”][/if 424] | 02 | |
Received | May 15, 2024 | |
Accepted | May 20, 2024 | |
Published | June 5, 2024 |
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