ArticleNucleic acids research2024
admetSAR3.0: a comprehensive platform for exploration, prediction and optimization of chemical ADMET properties.
Article in Nucleic acids research, 2024. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 74 papers.
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Who cites it
74 citing papers in PubMed.
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- Artificial intelligence and ultra-high performance computing methods and experiments for drug discovery: virtual screening, deep learning, molecular dynamics simulations, ADMET modelling, and experimental validation.Molecular biomedicine · 2026Review
- Task-adaptive multimodal molecular representations for structure-sensitive property prediction.Chemical science · 2026Article
- In Vitro and In Silico Assessment of Anticancer Activity of Venom-Derived and Biomimetic Neurotransmitter Inhibitor Pentapeptides.Cell biochemistry and biophysics · 2026Article
- Computational identification of Ginkgo biloba phytochemicals as dual inhibitors of herpes simplex virus type 1 glycoproteins gB and gD targeting its entry and Alzheimer's disease pathogenesis.Journal, genetic engineering & biotechnology · 2026Article
- ToxiVerse: chemical bioprofiling, toxicity data sharing and customizable predictive modeling.Bioinformatics (Oxford, England) · 2026Article
- Rational Design of Multifunctional Tacrine Derivatives as Candidates for the Treatment of Alzheimer and Parkinson Diseases.ChemMedChem · 2026Article
- Structural Preferences and ADMET Regulation of Fluorinated Small-Molecule Drugs.ACS medicinal chemistry letters · 2026Article
- From Antibacterial to Antifungal: Structure, Safety, and Serum Albumin Binding of Zn(II)-Nalidixate Complexes with Phenanthroline and Bipyridine.Biological trace element research · 2026Article
- A benchmark dataset and interpretable deep learning framework for drug-induced developmental neurotoxicity prediction.RSC advances · 2026Article
- Repurposing of Clomiphene Citrate and Its Antileishmanial and Antifungal Activities:Biomolecules · 2026Article
- Integrated computational and in vitro analysis reveals the toxic mechanisms of PFAS in female diminished ovarian reserve.Scientific reports · 2026Article
- Assessing the impact of data harmonization on human liver microsomal stability prediction model performance.Results in chemistry · 2026Article
- ADMETPred: a high-throughput ADMET prediction platform integrating multi-model algorithms and interpretable substructure identification.Science China. Life sciences · 2026Article
- Article
- The cell-type specific interaction based drug repurposing for psychiatric disorders.Translational psychiatry · 2026Article
- DCPM-ADMET: fusion of dual-component pre-trained model and molecular fingerprints to enhance drug ADMET properties prediction.Journal of cheminformatics · 2026Article
- [Occurrence characteristics， neurotoxicity risk， and potential mechanisms of traditional phthalate esters and novel alternatives in indoor dust].Se pu = Chinese journal of chromatography · 2026Article
- DeepDrugDiscovery identifies blood-brain barrier permeable autophagy enhancers for Alzheimer's disease.Nature biomedical engineering · 2026Article
14 more citing papers are in PubMed but not listed here.
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Authors and funding
9 authors.
Funding
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/.
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