ToxD4C is a cutting-edge deep learning framework that transforms how we predict and understand molecular toxicity, making drug discovery safer and more efficient.
To advance computational toxicology through innovative AI technologies, providing researchers and industry professionals with powerful tools for accurate toxicity prediction, ultimately contributing to safer drug development and chemical assessment.
State-of-the-art deep learning framework for predicting 31 different molecular toxicity endpoints with high accuracy and reliability.
Innovative integration of Graph Neural Networks, Transformer architecture, and geometric information processing for comprehensive molecular analysis.
Built-in uncertainty estimation provides confidence intervals for each prediction, enabling informed decision-making in critical applications.
Four-level hierarchical representation learning from atoms to molecules, mimicking how chemists understand molecular structures.
Optimized for both accuracy and efficiency, with classification AUC scores of 0.85-0.92 and regression R² scores of 0.75-0.88.
Supports drug discovery, chemical safety assessment, regulatory compliance, and environmental risk evaluation.
AI & Computational Chemistry
Leading experts in machine learning, computational chemistry, and toxicology research.
Software Engineering
Experienced developers specializing in AI frameworks, web technologies, and scientific computing.
Toxicology & Drug Discovery
Industry professionals providing domain knowledge and validation for toxicity prediction models.
Accelerate pharmaceutical research by providing early toxicity screening, reducing the need for expensive animal testing and improving the success rate of drug candidates.
Support regulatory compliance and environmental protection by enabling rapid assessment of chemical toxicity for new substances and industrial applications.
Contribute to the scientific understanding of molecular toxicity mechanisms through interpretable AI models and comprehensive toxicity endpoint coverage.
Promote safer chemical development and usage worldwide, contributing to public health protection and environmental sustainability.
Be part of the future of computational toxicology. Explore our platform, contribute to research, or collaborate with our team to advance molecular safety assessment.