AIDDISON™ is a secure, web-based Software-as-a-Service (SaaS) platform developed by MilliporeSigma (the U.S. and Canada Life Science business of Merck KGaA, Darmstadt, Germany) to revolutionize the small molecule drug discovery process. It acts as a comprehensive, 'one-stop-shop' for medicinal chemists by seamlessly integrating Artificial Intelligence (AI), Machine Learning (ML), and advanced 3D Computer-Aided Drug Design (CADD) techniques .
Key Capabilities and Benefits:
- AI-Powered Design & Screening: The platform leverages generative AI models (based on REINVENT) to explore unbounded chemical space and design novel small-molecule libraries with optimized structural and ADMET properties . It can virtually screen compounds from a universe of over 60 billion chemical targets, significantly enhancing the efficiency of virtual screening and in-silico lead discovery .
- Data Advantage: AIDDISON™ is the first commercially available product that includes ML models trained on proprietary, experimentally generated datasets from pharmaceutical R&D, ensuring scientifically valid and reliable predictions . It also incorporates ADME/Tox ML models trained on decades of preclinical data to help reduce development cycles .
- Synthesis Integration: A major differentiator is the seamless API integration with SYNTHIA™ retrosynthesis software . This connection provides an immediate Synthetic Accessibility (SA) score and proposes synthesis routes, bridging the gap between virtual design and real-world manufacturability .
- User Experience: The platform is designed with an intuitive, web-based interface to lower the barrier to entry, enabling less computationally sophisticated medicinal chemists to utilize powerful AI/ML and CADD tools in their daily activities .
Target Users and Use Cases:
- Target Users: Medicinal Chemists, Computational Chemists, Drug Designers, and R&D teams in biotech, pharma, and academia .
- Use Cases: Hit Identification, Lead Optimization, Scaffold Hopping, Ligand-based and Structure-based Screening, and Synthesis Planning .