The DOI matches its Crossref record; 120 of the 120 references it cites were found in a registry or an index.
Molecular docking as a popular tool in drug design, an in silico travel
Open accessAbstract
New molecular modeling approaches, driven by rapidly improving computational platforms, have allowed many success stories for the use of computer-assisted drug design in the discovery of new mechanism-or structure-based drugs. In this overview, we highlight three aspects of the use of molecular docking. First, we discuss the combination of molecular and quantum mechanics to investigate an unusual enzymatic mechanism of a flavoprotein. Second, we present recent advances in anti-infectious agents' synthesis driven by structural insights. At the end, we focus on larger biological complexes made by protein-protein interactions and discuss their relevance in drug design. This review provides information on how these large systems, even in the presence of the solvent, can be investigated with the outlook of drug discovery.
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Cites
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Cited by
Molecular Docking: Shifting Paradigms in Drug Discovery
Pinzi, L., & Rastelli, G. (2019) · International Journal of Molecular Sciences · doi:10.3390/ijms20184331 · Cited by 2,344
A Review on Applications of Computational Methods in Drug Screening and Design
Lin, X., Li, X., & Lin, X. (2020) · Molecules · doi:10.3390/molecules25061375 · Cited by 718
Mol-CycleGAN: a generative model for molecular optimization
Maziarka, Ł., Pocha, A., Kaczmarczyk, J., Rataj, K., Danel, T., & Warchoł, M. (2020) · Journal of Cheminformatics · doi:10.1186/s13321-019-0404-1 · Cited by 275
Metadata
- Authors
- de Ruyck, J., Brysbaert, G., Blossey, R., & Lensink, M.
- Venue
- Advances and Applications in Bioinformatics and Chemistry
- Publisher
- Informa UK Limited
- Published
- 2016-06
- Volume
- Volume 9
- Pages
- 1-11
- ISSN
- 1178-6949 (ISSN-L)
- OpenAlex
- W2461958429
- Cited by
- 346
- References
- 120
- FWCI
- 25.31
- Type
- journal article
- Language
- en
- Open access
- gold
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- de Ruyck, J., Brysbaert, G., Blossey, R., & Lensink, M. (2016). Molecular docking as a popular tool in drug design, an in silico travel. Advances and Applications in Bioinformatics and Chemistry. https://doi.org/10.2147/aabc.s105289
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Bibliographic data: Semantic Scholar, OpenAlex, Crossref.
Contains information from the Semantic Scholar Academic Graph Datasets, made available under the ODC Attribution License (ODC-BY 1.0).
Semantic Scholar’s data is described in: Kinney, R., et al. (2023). The Semantic Scholar Open Data Platform. arXiv:2301.10140.
