The DOI matches its Crossref record; 233 of the 233 references it cites were found in a registry or an index.
Use of molecular docking computational tools in drug discovery
Abstract
Molecular docking has become an important component of the drug discovery process. Since first being developed in the 1980s, advancements in the power of computer hardware and the increasing number of and ease of access to small molecule and protein structures have contributed to the development of improved methods, making docking more popular in both industrial and academic settings. Over the years, the modalities by which docking is used to assist the different tasks of drug discovery have changed. Although initially developed and used as a standalone method, docking is now mostly employed in combination with other computational approaches within integrated workflows. Despite its invaluable contribution to the drug discovery process, molecular docking is still far from perfect. In this chapter we will provide an introduction to molecular docking and to the different docking procedures with a focus on several considerations and protocols, including protonation states, active site waters and consensus, that can greatly improve the docking results.
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Cited by
Bugnon, M., Röhrig, U. F., Goullieux, M., Perez, M. A. S., Daina, A., Michielin, O., & Zoete, V. (2024) · Nucleic Acids Research · doi:10.1093/nar/gkae300 · Cited by 572
Development of covalent inhibitors: Principle, design, and application in cancer
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Uthaileang, W. (2023) · doi:10.1016/j.heliyon.2023.e23084 · Cited by 28
Retracted(2023) · doi:10.3390/biom13010132 · Cited by 28
From Proteins to Ligands: Decoding Deep Learning Methods for Binding Affinity Prediction
Gorantla, R., Kubincová, A., Weiße, A. Y., & Mey, A. S. J. S. (2024) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.3c01208 · Cited by 24
Metadata
- Venue
- Progress in Medicinal Chemistry
- Publisher
- Elsevier
- Published
- 2021
- Volume
- 60
- Pages
- 273-343
- ISSN
- 0079-6468 (ISSN-L)
- OpenAlex
- W3172747904
- Cited by
- 621
- References
- 233
- FWCI
- 199.94
- Type
- book chapter
- Language
- en
- Open access
- closed
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