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Li Fu, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, Youchao Deng, Wenxuan Wang, Chengkun Wu and 5 more
ADMETlab 3.0 is the second updated version of the web server that provides a comprehensive and efficient platform for evaluating ADMET-related parameters as well as physicochemical properties and medicinal chemistry characteristics involved in the drug discovery process. This new release addresses the limitations of the previous version and offers broader coverage, improved performance, API functionality, and decision support. For supporting data and endpoints, this version includes 119 features, an increase of 31 compared to the previous version. The updated number of entries is 1.5 times larger than the previous version with over 400 000 entries. ADMETlab 3.0 incorporates a multi-task DMPNN architecture coupled with molecular descriptors, a method that not only guaranteed calculation speed for each endpoint simultaneously, but also achieved a superior performance in terms of accuracy and robustness. In addition, an API has been introduced to meet the growing demand for programmatic access to large amounts of data in ADMETlab 3.0. Moreover, this version includes uncertainty estimates in the prediction results, aiding in the confident selection of candidate compounds for further studies and experiments. ADMETlab 3.0 is publicly for access without the need for registration at: https://admetlab3.scbdd.com.
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Fu, L., Shi, S., Yi, J., Wang, N., He, Y., Wu, Z., Peng, J., Deng, Y., Wang, W., Wu, C., Lü, A., Zeng, X., Zhao, W., Hou, T., & Cao, D. (2024). ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support. Nucleic Acids Research, 52(W1), W422–W431. https://doi.org/10.1093/nar/gkae236
Fu, Li, et al. "ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support." Nucleic Acids Research, vol. 52, no. W1, 2024, pp. W422–W431, https://doi.org/10.1093/nar/gkae236.
Fu, Li, Shaohua Shi, Jiacai Yi, Ningning Wang, Yuanhang He, Zhenxing Wu, Jinfu Peng, et al. "ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support." Nucleic Acids Research 52, no. W1 (2024): W422–W431. https://doi.org/10.1093/nar/gkae236.
Fu L., Shi S., Yi J. [и др.] ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support // Nucleic Acids Research. — 2024. — Vol. 52, № W1. — P. W422–W431. — URL: https://doi.org/10.1093/nar/gkae236
@article{fu2024admetlab,
title = {{ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support}},
author = {Li Fu and Shaohua Shi and Jiacai Yi and Ningning Wang and Yuanhang He and Zhenxing Wu and Jinfu Peng and Youchao Deng and Wenxuan Wang and Chengkun Wu and Aiping Lü and Xiangxiang Zeng and Wentao Zhao and Tingjun Hou and Dongsheng Cao},
journal = {Nucleic Acids Research},
year = {2024},
volume = {52},
number = {W1},
pages = {W422--W431},
doi = {10.1093/nar/gkae236},
url = {https://doi.org/10.1093/nar/gkae236}
}TY - JOUR AU - Fu, Li AU - Shi, Shaohua AU - Yi, Jiacai AU - Wang, Ningning AU - He, Yuanhang AU - Wu, Zhenxing AU - Peng, Jinfu AU - Deng, Youchao AU - Wang, Wenxuan AU - Wu, Chengkun AU - Lü, Aiping AU - Zeng, Xiangxiang AU - Zhao, Wentao AU - Hou, Tingjun AU - Cao, Dongsheng TI - ADMETlab 3.0: an updated comprehensive online ADMET prediction platform enhanced with broader coverage, improved performance, API functionality and decision support JO - Nucleic Acids Research VL - 52 IS - W1 SP - W422 EP - W431 PY - 2024 DA - 2024/03/21 DO - 10.1093/nar/gkae236 UR - https://doi.org/10.1093/nar/gkae236 ER -
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