Generative AI Molecule Design

AIDDISON™ Explorer

Accelerate hit discovery with AI-enabled de novo design, predictive ADMET modeling, and synthesis planning—all in a seamless cloud platform.

Navigate vast chemical space with generative de novo design

Quickly generate thousands of novel, synthesizable compounds while applying scaffold- and reaction-based constraints for more targeted exploration—expanding possibilities for breakthrough discovery.

Predict and prioritize hits with multi-parametric profiles

Refine and rank hit candidates with robust ADME, toxicity, and CYP metabolism predictions—powered by AI/ML models trained on 30+ years of preclinical data to help reduce DMTA cycles and increase success rates.

Retrosynthesis pathway

Streamline synthesis and chemical sourcing

Ensure synthetic feasibility from the start with built-in Synthetic Accessibility (SA) scores and retrosynthesis pathways, powered by SYNTHIA™’s 120,000+ reaction rules and integrated ordering via Aldrich® Market Select.

Seamless deployment and workflow integration

Deploy instantly with our cloud-based SaaS platform, eliminating IT complexity. Easily import and export molecules with CSV, SDF, and RD file formats, ensuring interoperability with your existing discovery tools.

Two scientists working on a computer

Democratizing De Novo Molecule Design for Medicinal Chemists

No Coding Required

Designed for medicinal chemists—leverage generative AI without command-line prompts.

Intuitive & Transparent AI

Confidence indicators, glowing twins, and explainable AI ensure trustworthy insights.

Robust ADMET Endpoints

Trained on both positive and negative experimental data for reliable ADMET predictions.

Secure & Scalable

Keep your research and IP safe with ISO-27001 certified security and compliance standards.

GET STARTED

Find the Right Molecule with AIDDISON™

Ready to see how AIDDISON™ can transform your drug discovery?  Contact us today to learn more and request a demo of our solutions.






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“AIDDISON™ is a one-stop-shop for medicinal chemists interested in molecular modeling and large chemical space exploration.”

- Medicinal Chemist, Emerging Biotech

“With various prediction, docking, and analysis tools, AIDDISON™ will enable you to speed up drug discovery.”

- Head of Chemistry, Pharmaceutical

“AIDDISON™ combines data analytics with the ability to search several virtual databases to efficiently do hit expansion while incorporating preliminary molecular modeling to provide structural insights.”

- Medicinal Chemist, Emerging Biotech

Frequently Asked Questions

AIDDISON™ Explorer is built for medicinal chemists, academic researchers, and small biotech teams seeking cost-effective, flexible molecular design tools without the complexity of enterprise-scale platforms.

AIDDISON™ Explorer is optimized for hit identification with key capabilities like AI-powered de novo molecular design, ADME-Tox ML models, and synthetic accessibility scoring. It provides an intuitive, cost-efficient solution for small teams and academic users while maintaining enterprise-grade security.

We offer single-user and multi-user licenses with annual renewal options and the flexibility to cancel with notice.

AIDDISON™ Explorer combines similarity search, generative de novo molecular design, ADME-Tox predictions, synthetic accessibility scoring, retrosynthetic analysis, and explainable AI tools like glowing twins, Shapley plots, and confidence indicators—all in a user-friendly interface designed for medicinal chemists.

No. AIDDISON™ Explorer includes retrosynthetic analysis and SA-score optimization as part of its de novo design workflow. However, for more advanced retrosynthesis features, a separate SYNTHIA™ license may be required.

Yes! While Explorer does not currently offer an API, it supports seamless data exchange via CSV, SDF, and RD file formats, making it easy to integrate into your existing workflows.

Resources

Explore our latest white papers, webinars, and more to stay informed about cutting-edge advancements in AI-powered drug discovery and retrosynthesis.

White Papers

Generative AI for Medicinal Chemistry Workflows

Learn how to unlock new chemical space with generative AI methods that expand options for drug discovery.

Featured White Papers Drug Discovery

White Papers

The Hidden Value of Failure: Why Negative Data is Critical for AI-Driven Drug Discovery

Escape the uncertainty of black box predictions with explainable AI models trained on positive and negative data.

Featured White Papers Drug Discovery

White Papers

Unlocking Chemical Space Through De Novo Design

Learn how to unlock new chemical space with generative AI methods that expand options for drug discovery.

Featured White Papers Drug Discovery

News & Events

Stay up to date with recent news articles and upcoming conferences where you can connect with our experts.