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May, 2022
HelixADMET: 一个鲁棒的、可扩展终点 ADMET 系统,结合自监督知识转移
HelixADMET: a robust and endpoint extensible ADMET system incorporating self-supervised knowledge transfer
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Shanzhuo Zhang, Zhiyuan Yan, Yueyang Huang, Lihang Liu, Donglong He...
TL;DR
文章介绍了一种基于机器学习和自监督学习的ADMET系统,具有端点可扩展性和定制性,在药物研发领域具有重要的应用价值。
Abstract
Accurate
admet
(an abbreviation for "absorption, distribution, metabolism, excretion, and toxicity") predictions can efficiently screen out undesirable drug candidates in the early stage of
drug discovery
. In rec
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