AIDDISON™ AI Drug Discovery
BREAKTHROUGHS IN DRUG DISCOVERY BEGIN HERE
AIDDISON™ software empowers medicinal chemists by streamlining the entire drug discovery process. Leveraging generative AI and advanced CADD methods, AIDDISON™ integrates ligand-based and structure-based approaches into a single, easy-to-use platform. From hit identification to lead optimization, it provides all the tools needed to move from idea to actionable insight with greater efficiency and confidence.
BENEFITS FOR MEDICINAL CHEMISTS
- Integrated Solution: Design, optimize, screen, and plan synthesis in one platform. No more switching between tools or data reformatting.
- Predictive AI/ML: Virtually screen your molecules using AI/ML models trained on decades of our proprietary R&D data or customize with your own datasets.
- State-of-the-Art De Novo Design: Generate novel small-molecule libraries with optimized structural and ADMET properties.
- Cloud-Native Computing Power: Secure, scalable SaaS infrastructure enables quick, reliable computations.
- Robust Data Security: ISO 27001 certification guarantees industry-standard, end-to-end protection of your data and IP.
- Cost and Time Savings: In silico methods ensure faster, more reliable decisions from virtual screening to retrosynthesis.
REAL-TIME OPTIMIZATION OF DRUG CANDIDATE SCREENING WITH AIDDISON™ SOFTWARE
De Novo Molecular Design
Unlock boundless chemical space using generative AI powered by REINVENT 4.0:
- Design novel molecules based on user-defined structural similarity, and synthesizability.
- Easily explore multi-point R-group replacement and scaffold decoration.
- Specify up to two different forward reactions for each R-Group replacement to create libraries based on reaction type.
- Optimize molecule libraries for QED (Quantitative Estimate of Drug-Likeness), ADMET properties, and binding affinity.
Similarity and Pharmacophore Search
Rapidly search more than 60 billion virtual and known molecules in minutes:
- Explore ultra-large chemical spaces using best-in-class 2D search algorithms including FPSim2 and FTrees by BioSolveIT.
- Search single or sets of molecules based on similarity, sub-structure, and chemical feature.
- Search over 25 billion virtual compounds exclusive to SA-Space™ developed by Sigma-Aldrich.
- Automatically calculate physicochemical properties and ML-based ADMET predictions.
Shape-Based Search
Compare diverse molecules by aligning 3D molecular structures to a reference ligand with Flare™ from Cresset:
- Filter, sort, and cluster molecules based on multi-parameter optimization.
- Use dimensionality reduction and inter-property correlation to find the best candidates.
- Design new scaffolds and ligands with field-based alignment and scoring.
Molecular Docking
Visualize target molecule–protein interactions to ensure optimal binding with Flare™ from Cresset:
- Easily visualize and evaluate protein-ligand complexes and binding affinity.
- Quickly identify potential binding pockets in your protein
- Finalize target molecules based on precise 3D alignment and property evaluation.
GENERATE YOUR NEXT BREAKTHROUGH WITH AIDDISON™ DRUG DISCOVERY SOFTWARE
Discover how the AIDDISON™ platform can provide the data-driven insights and inspiration to propel your drug discovery efforts forward.
Contact Our Team to Learn More
User Testimonials
"AIDDISON™ is an integrated and easy-to-use tool for lead identification that brings together a suite of tools for modeling, docking and scoring molecules.”
-SVP, Drug Discovery,
Emerging Biotech
"With various prediction, docking, and analysis tools, this software 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.”
-Drug Discovery Medicinal Chemist,
Emerging Biotech
"A one-stop-shop for medicinal chemists interested in molecular modeling and large chemical space exploration.”
-Medicinal Chemist,
Emerging Biotech
Related Product Resources
- Application Note: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform
By seamlessly integrating generative models, ADMET property predictions, searches in vast chemical spaces, and molecular docking, AIDDISON™ provides a sophisticated platform for modern drug discovery.
- White Paper: Using AI-Powered Software to Accelerate and Optimize Novel Drug Design
AIDDISON™ uses a scientific approach to first generate thousands of viable candidate molecules as the starting point in an analysis.
- White Paper: Building a Next-Generation Toolbox for AI-powered Drug Discovery
Machine learning, deep learning, and generative AI can help scientists generate structures for new drug candidates and explore protein-ligand binding before starting any experiments in a wet lab.
- White Paper: How to Build Your AI-Enabled Drug Discovery Program
This playbook provides a comprehensive guide to integrating AI into existing drug discovery programs.
- Article: Quality is Key: Turnkey AI Solution Powered by Robust Big Data
As our access to more diverse chemical space expands, fueled by advances in combinatorial chemistry, navigating this space becomes ever more sophisticated and essential for drug discovery.
- Article: Harnessing Generative AI to Revolutionize Drug Discoveries
Our AI-powered drug discovery platform will help drug designers explore vast chemical space and design successful drug candidates in minutes.
- Article: Merck KGaA, Darmstadt, Germany Launches the First Ever AI Solution to Integrate Drug Discovery and Synthesis
AIDDISON™ software-as-a-service platform bridges the gap between virtual molecule design and real-world manufacturing.
- Article: Fast-Tracking Drug Discovery with an AI Boost
Before the new AI-powered drug discovery platform hit the market, it took trials, tribulations and a napkin.
- Flyer: AIDDISON™ AI Powered Drug Discovery
AIDDISON™ combines the power of artificial intelligence (AI) and computer-aided drug design (CADD) tools into a single integrated platform for virtual screening, scaffold hopping, hit identification, and lead optimization in medicinal chemistry.
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