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PYTHIA Tool Portal |
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This portal collects databases and in silico prediction tools in support of chemical and assay data storage for drug development, pharmacological assessments, and toxicity predictions of chemicals. Based on the chemical structure of a compound these systems provide a range of machine learning-based predictions for absorption, distribution, metabolism, excretion, and toxicity properties. Database systems are access controlled, in silico tools are enabled for public access.
| DATABASES | IN SILICO TOOLS | |||
Chemoinformatics
The Chemoinformatics System is designed around a core set of informatics capabilities that provide a platform for capturing and manipulating chemical data |
ToxPanel
ToxPanel is a web-based platform to predict liver and kidney injury phenotypes from sequencing data of toxicant exposed animals or cell cultures |
ToxProfiler
ToxProfiler is a web-based platform to predict toxic liability of a compound against 64 toxicity targets, providing an in silico safety screen for chemicals |
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ultra-HTS
ultra-High Throughput Screening (uHTS) collates countermeasure screening data based on the Molecular Libraries Small Molecule Repository (MLSMR) |
ADMET
The vNN-ADMET webserver is an online platform to predict absorption, distribution, metabolism, excretion, and toxicity (ADMET) properties from chemical structures |
Toxidrome-AI
The Toxidrome profiling tool provides AI-based computational identification of chemicals that cause different toxidromes |
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INATS
The Improved Nerve Agent Treatment System (INATS) Database stores assay screens of chemicals assessed for their potential to reverse the effects of nerve agents |
MONSTROUS
This systems provides a small molecule profiling tool to detect inhibitors as well as substrates for 12 FDA-identified transporter proteins important for drug design |
AVOID
The Adverse effects Of Interacting Drugs Database (AVOID-DB) provides potential adverse health effects when combining FDA approved drugs |
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BARD
The BioAssay Repository Database captures and stores chemical and toxicity screening data to provide integrated chemical queries with AI-prediction models |
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