TY - JOUR
T1 - ADMETlab 2.0
T2 - An integrated online platform for accurate and comprehensive predictions of ADMET properties
AU - Xiong, Guoli
AU - Wu, Zhenxing
AU - Yi, Jiacai
AU - Fu, Li
AU - Yang, Zhijiang
AU - Hsieh, Changyu
AU - Yin, Mingzhu
AU - Zeng, Xiangxiang
AU - Wu, Chengkun
AU - Lu, Aiping
AU - Chen, Xiang
AU - Hou, Tingjun
AU - Cao, Dongsheng
N1 - Publisher Copyright:
© 2021 The Author(s) 2021. Published by Oxford University Press on behalf of Nucleic Acids Research.
PY - 2021/7/2
Y1 - 2021/7/2
N2 - 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/.
AB - 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/.
UR - http://www.scopus.com/inward/record.url?scp=85107143858&partnerID=8YFLogxK
U2 - 10.1093/nar/gkab255
DO - 10.1093/nar/gkab255
M3 - Journal article
C2 - 33893803
AN - SCOPUS:85107143858
SN - 0305-1048
VL - 49
SP - W5-W14
JO - Nucleic Acids Research
JF - Nucleic Acids Research
IS - W1
ER -