Use Admetica
Official Neurosnap webserver for accessing Admetica online.
Overview
Admetica is an open-source ADMET prediction toolkit from Datagrok for small-molecule pharmacokinetic and toxicity screening. It provides Chemprop-based predictive models across absorption, distribution, metabolism, excretion, and toxicity endpoints, including permeability, plasma protein binding, CYP inhibition and substrate liability, clearance, half-life, hERG, and LD50.
Neurosnap Overview
The Admetica online webserver allows anybody with a Neurosnap account to run and access Admetica, no downloads required. Information submitted through this webserver is kept confidential and never sold to third parties as detailed by our strong Terms of Use and Privacy Policy.
Features
- Predicts ADMET properties from small-molecule structures using the open-source Admetica model set.
- Supports batch screening from SMILES, SDF, or CCD molecules through the standard Neurosnap molecule input.
- Groups endpoint selection by absorption, distribution, metabolism, excretion, and toxicity for focused screening runs.
- Returns a clean CSV table with human-readable endpoint names for downstream medicinal-chemistry triage.
Statistics
Neurosnap periodically calculates runtime statistics based on job execution data. These estimates provide a general guideline for how long your job may take, but actual runtimes can vary significantly depending on factors like input size or settings used.
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API Request
Access Admetica using the Neurosnap API by sending a request using any programming language with HTTP support. To safely generate an API key, visit the API tab of your overview page.
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Citations
Please cite the original work when using Admetica in publications or research outputs.
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Datagrok. Admetica: Datagrok repository for ADMET property evaluation. GitHub, https://github.com/datagrok-ai/admetica. |
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Yang K, Swanson K, Jin W, et al. Analyzing Learned Molecular Representations for Property Prediction. Journal of Chemical Information and Modeling. 2019;59(8):3370-3388. https://doi.org/10.1021/acs.jcim.9b00237 |
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Neurosnap Inc. (2022). Neurosnap: An online platform for computational biology and chemistry. Available at: https://neurosnap.ai/ |
Job Note
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Inputs & Configuration
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