Open Access
Open access
volume 49 issue W1 pages W5-W14

ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties

Guoli Xiong 1
Zhenxing Wu 2
Jiacai Yi 3
Li Fu 1
Zhijiang Yang 1
Mingzhu Yin 5
Xiangxiang Zeng 6
Chengkun Wu 3
Ai-ping Lu 7
Xiang Chen 5
Tingjun Hou 2
Publication typeJournal Article
Publication date2021-04-24
scimago Q1
wos Q1
SJR7.776
CiteScore31.7
Impact factor13.1
ISSN03051048, 13624962
PubMed ID:  33893803
Genetics
Abstract

Because undesirable pharmacokinetics and toxicity of candidate compounds are the main reasons for the failure of drug development, it has been widely recognized that absorption, distribution, metabolism, excretion and toxicity (ADMET) should be evaluated as early as possible. In silico ADMET evaluation models have been developed as an additional tool to assist medicinal chemists in the design and optimization of leads. Here, we announced the release of ADMETlab 2.0, a completely redesigned version of the widely used AMDETlab web server for the predictions of pharmacokinetics and toxicity properties of chemicals, of which the supported ADMET-related endpoints are approximately twice the number of the endpoints in the previous version, including 17 physicochemical properties, 13 medicinal chemistry properties, 23 ADME properties, 27 toxicity endpoints and 8 toxicophore rules (751 substructures). A multi-task graph attention framework was employed to develop the robust and accurate models in ADMETlab 2.0. The batch computation module was provided in response to numerous requests from users, and the representation of the results was further optimized. The ADMETlab 2.0 server is freely available, without registration, at https://admetmesh.scbdd.com/.

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GOST |
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GOST Copy
Xiong G. et al. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties // Nucleic Acids Research. 2021. Vol. 49. No. W1. p. W5-W14.
GOST all authors (up to 50) Copy
Xiong G., Wu Z., Yi J., Fu L., Yang Z., Hsieh C. J., Yin M., Zeng X., Wu C., Lu A., Chen X., Hou T., Cao D. ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties // Nucleic Acids Research. 2021. Vol. 49. No. W1. p. W5-W14.
RIS |
Cite this
RIS Copy
TY - JOUR
DO - 10.1093/nar/gkab255
UR - https://doi.org/10.1093/nar/gkab255
TI - ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties
T2 - Nucleic Acids Research
AU - Xiong, Guoli
AU - Wu, Zhenxing
AU - Yi, Jiacai
AU - Fu, Li
AU - Yang, Zhijiang
AU - Hsieh, Chang-Yu J.
AU - Yin, Mingzhu
AU - Zeng, Xiangxiang
AU - Wu, Chengkun
AU - Lu, Ai-ping
AU - Chen, Xiang
AU - Hou, Tingjun
AU - Cao, Dongsheng
PY - 2021
DA - 2021/04/24
PB - Oxford University Press
SP - W5-W14
IS - W1
VL - 49
PMID - 33893803
SN - 0305-1048
SN - 1362-4962
ER -
BibTex |
Cite this
BibTex (up to 50 authors) Copy
@article{2021_Xiong,
author = {Guoli Xiong and Zhenxing Wu and Jiacai Yi and Li Fu and Zhijiang Yang and Chang-Yu J. Hsieh and Mingzhu Yin and Xiangxiang Zeng and Chengkun Wu and Ai-ping Lu and Xiang Chen and Tingjun Hou and Dongsheng Cao},
title = {ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties},
journal = {Nucleic Acids Research},
year = {2021},
volume = {49},
publisher = {Oxford University Press},
month = {apr},
url = {https://doi.org/10.1093/nar/gkab255},
number = {W1},
pages = {W5--W14},
doi = {10.1093/nar/gkab255}
}
MLA
Cite this
MLA Copy
Xiong, Guoli, et al. “ADMETlab 2.0: an integrated online platform for accurate and comprehensive predictions of ADMET properties.” Nucleic Acids Research, vol. 49, no. W1, Apr. 2021, pp. W5-W14. https://doi.org/10.1093/nar/gkab255.