The DOI matches its Crossref record; 183 of the 183 references it cites were found in a registry or an index.
In silico ADME/T modelling for rational drug design
Open accessAbstract
In recent decades, in silico absorption, distribution, metabolism, excretion (ADME), and toxicity (T) modelling as a tool for rational drug design has received considerable attention from pharmaceutical scientists, and various ADME/T-related prediction models have been reported. The high-throughput and low-cost nature of these models permits a more streamlined drug development process in which the identification of hits or their structural optimization can be guided based on a parallel investigation of bioavailability and safety, along with activity. However, the effectiveness of these tools is highly dependent on their capacity to cope with needs at different stages, e.g. their use in candidate selection has been limited due to their lack of the required predictability. For some events or endpoints involving more complex mechanisms, the current in silico approaches still need further improvement. In this review, we will briefly introduce the development of in silico models for some physicochemical parameters, ADME properties and toxicity evaluation, with an emphasis on the modelling approaches thereof, their application in drug discovery, and the potential merits or deficiencies of these models. Finally, the outlook for future ADME/T modelling based on big data analysis and systems sciences will be discussed.
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Cited by
Ban, F., Dalal, K., Li, H., LeBlanc, E., Rennie, P. S., & Cherkasov, A. (2017) · Journal of Chemical Information and Modeling · doi:10.1021/acs.jcim.7b00137 · Cited by 109
Artificial intelligence facilitates drug design in the big data era
Wang, L., Ding, J., Pan, L., Cao, D., Jiang, H., & Ding, X. (2019) · Chemometrics and Intelligent Laboratory Systems · doi:10.1016/j.chemolab.2019.103850 · Cited by 80
Self-citationComputational methods for prediction of in vitro effects of new chemical structures
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Metadata
- Authors
- Wang, Y., Xing, J., Xu, Y., Zhou, N., Peng, J., Xiong, Z., Liu, X., Luo, X., Luo, C., Chen, K., Zheng, M., & Jiang, H.
- Venue
- Quarterly Reviews of Biophysics
- Publisher
- Cambridge University Press (CUP)
- Published
- 2015-09-02
- Volume
- 48
- Issue
- 4
- Pages
- 488-515
- ISSN
- 0033-5835 (ISSN-L)
- 1469-8994
- OpenAlex
- W2402258526
- Cited by
- 367
- References
- 183
- FWCI
- 1.52
- Type
- journal article
- Language
- en
- Open access
- hybrid
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- Wang, Y., Xing, J., Xu, Y., Zhou, N., Peng, J., Xiong, Z., Liu, X., Luo, X., Luo, C., Chen, K., Zheng, M., & Jiang, H. (2015). In silico ADME/T modelling for rational drug design. Quarterly Reviews of Biophysics. https://doi.org/10.1017/s0033583515000190
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