Ames Mutagenicity Substructure Alert Search

This is a database containing saved SMARTS representations of published mutagenic substructural alerts.

A substructure search using Rdkit will test your molecule for known mutagenicity alerts.

Ames Sustructural Alert Search

Example of Neural Network Model Deployment

Pytorch Ames model based on Morgan fingerprint molecular representations and Xu dataset (>7000 molecules).

Pytorch Ames model

GMTAmes Interactive Version Coming Soon

An ensemble of grouped multitask neural networks predicting Ames mutagenicity for an input molecule in 16 Salmonella typhimurium strains with and without S9

Read the published article:

Lui, R., D. Guan, and S. Matthews, Mechanistic Task Groupings Enhance Multitask Deep Learning of Strain-Specific Ames Mutagenicity. Chem Res Toxicol, 2023. 36(8): p. 1248-1254.

Access the complete code for the model here.

Example of Model Deployment 1

Code example of rdkit deployment on the server.

Model 1

Example of Model Deployment 3

Code example of CSV file processing with rdkit and returns Mw for all molecules in a SMILES column.

Model 3

Example for Molecule Image Manipulation Deployment 4

This service searches PubChem for a chemical name you supply and draws the molecule.

Model 4