toxicity-prediction

Chemical representation learning paper in Digital Discovery

A simple tool to predict the general toxicity and calculate the synthesize accessibility (SA) score for small molecules.

An improved method for predicting toxicity of the peptides and designing of non-toxic peptides

Official repository for multitask deep learning models.

NLP deep learning model for multilingual toxicity detection in text 📚

VenomPred 2.0 API

Toxformer is an attempt at using transformers to predict the toxicity of molecules from their molecular structure using the T3DB database.

some scripts using deepchem

🛡️ Open-source moderation powered by AI

Dual-encoder Fourier-KAN fusion for chemical toxicity prediction on Tox21 Outperforms DeepTox and AMAZIZ

OECD Test Guidelines-based toxicity prediction using machine learning. Comprehensive computational toxicology framework with pre-trained models for genotoxicity, carcinogenicity, acute toxicity, DART, and ecotoxicity endpoints.

pDILI_v1 is a python package that allows users to predict the association of drug-induced liver injury of a small molecule (1 = RISKy, 0 = Non-RISKy) and also visualize the molecule.

Dataset used in Tox24 challenge

Stability-Aware GNN Framework for molecular toxicity prediction using Graph Attention Networks. Built on Tox21 dataset with ERI reliability scoring. Live demo on HuggingFace Spaces.

Literature notes on ADMET and pharmacokinetic prediction: papers, datasets, methods and findings. English / 简体中文.

LLM-inspired BiLSTM pipeline for real-time, multi-label toxicity inference across adversarial discourse modalities.

End-to-end ML system predicting clinical toxicity & FDA approval from molecular structure (ClinTox). RDKit cheminformatics, scaffold-split Random Forest, SHAP + structural-alert interpretability, FastAPI/Postgres/Docker, and a local Ollama LLM agent that answers questions using the trained model — not generic knowledge.

A Polymer Toxicity Prediction Tool using PSMILE Strings

Data accompanying Tox24 Challenge manuscript

Comparison of methods for toxicity prediction from SMILEs