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Abstract
Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievements of admetSAR and its successor, admetSAR2.0, this paper introduced the new version of the series, admetSAR3.0, as a comprehensive platform for chemical ADMET assessment, including search, prediction and optimization modules. In the search module, admetSAR3.0 hosted over 370 000 high-quality experimental ADMET data for 104 652 unique compounds, and supplemented chemical structure similarity search function to facilitate read-across. In the prediction module, we introduced comprehensive ADMET endpoints and two new sections for environmental and cosmetic risk assessments, empowering admetSAR3.0 to provide prediction for 119 endpoints, more than double numbers compared to the previous version. Furthermore, the advanced multi-task graph neural network framework offered robust and reliable support for ADMET prediction. In particular, a module named ADMETopt was added to automatically optimize the ADMET properties of query molecules through transformation rules or scaffold hopping. Finally, admetSAR3.0 provides user-friendly interfaces for multiple types of input data, such as SMILES string, chemical structure and batch molecule file, and supports various output types, including digital, chart displays and file downloads. In summary, admetSAR3.0 is anticipated to be a valuable and powerful tool in drug discovery and chemical safety assessment at http://lmmd.ecust.edu.cn/admetsar3/.
Academic Publication admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties
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admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties
Abstract Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievemen...
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Abstract 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 physicoc...
ADMET-AI: a machine learning ADMET platform for evaluation of large-scale chemical libraries
Abstract Motivation The emergence of large chemical repositories and combinatorial chemical spaces, coupled with high-throughput docking a...
Deep-PK: deep learning for small molecule pharmacokinetic and toxicity prediction
Abstract Evaluating pharmacokinetic properties of small molecules is considered a key feature in most drug development and high-throughput screening processes. Generally, pharmacokin...
ProTox 3.0: a webserver for the prediction of toxicity of chemicals
Abstract Interaction with chemicals, present in drugs, food, environments, and consumer goods, is an integral part of our everyday life. However, depending on the amount and duration...
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What is the core focus of the research titled 'admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties'?
This literature focuses on: Abstract Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and chemical safety assessment. Built on the achievements of admetSAR and its successor, admetSAR2.0, thi...
Are there open-source GitHub repositories related to admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties?
Yes, open-source projects like Lum1104/Understand-Anything (Claude Code skills that turn any codebase into an interactive knowledge graph you can explore, search, and ask questions about (Multi-platform e.g....) are actively building upon these concepts.
Which startups are commercializing the technology behind admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties?
Products like Pixel are bringing this to market. Their focus is: Scale performance ads without juggling 7 ad platforms.
What other academic literature is closely related to 'admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties'?
Yes, highly correlated activity was mapped. An entry titled 'admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties' discusses this: Abstract Absorption, distribution, metabolism, excretion and toxicity (ADMET) properties play a crucial role in drug discovery and c...
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GitHubLum1104/Understand-Anything
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GitHubDingTalk-Real-AI/dingtalk-workspace-cli
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Product HuntPixel
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