Empowering Drug Discovery

How AIDDISON™ and SYNTHIA® Are Transforming Molecular Design

Introduction

In the ever-evolving landscape of drug discovery, the integration of artificial intelligence (AI), machine learning (ML), and cheminformatics is revolutionizing how scientists approach the design and synthesis of new molecules. Two platforms—AIDDISON™ and SYNTHIA®—are now working hand-in-hand to accelerate and de-risk the Chemistry R&D process, from ideation to synthesis.

 

The “What to Make” and “How to Make” Challenge

Drug discovery can be distilled into two fundamental questions:

  • What to make? (Ideation, design, and selection of promising molecules)
  • How to make it? (Practical, efficient, and scalable synthesis planning)

AIDDISON™ and SYNTHIA® provide a seamless, integrated answer to both.

AIDDISON™: Solving “What to Make”

AIDDISON™ is an AI-enabled, web-based SaaS platform that empowers medicinal and computational chemists to explore vast chemical spaces, generate novel molecules, and prioritize candidates with optimal biological and ADMET (absorption, distribution, metabolism, excretion, toxicity) profiles. Its intuitive interface and robust computational engine allow users to:

  • Perform similarity and pharmacophore searches across public and proprietary databases
  • Use generative AI models for de novo molecular design
  • Apply ML-based property filters and ADMET predictions
  • Conduct shape-based alignment and molecular docking for target engagement assessment
  • Cluster and filter large libraries to focus on the most promising leads

 

SYNTHIA®: Solving “How to Make”

Once AIDDISON™ identifies promising molecules, SYNTHIA® Retrosynthesis Software takes over to answer the “how to make it” question. SYNTHIA® uses expert-coded chemistry rules and a database of over 14 million commercially available building blocks to:

  • Rapidly generate and rank synthetic routes for any target molecule
  • Assess synthetic accessibility and complexity (SAS scores)
  • Provide detailed reaction steps, references, and commercial sourcing for starting materials
  • Support green chemistry by optimizing for atom economy and minimizing hazardous reagents
  • Enable batch analysis and integration with other cheminformatics tools via API

The Power of Integration: AIDDISON™ + SYNTHIA®

The true power emerges when these platforms are used together. AIDDISON™ can send its top-ranked, AI-designed molecules directly to SYNTHIA® for retrosynthetic analysis. This integration enables users to:

  • Instantly assess whether a virtual hit is synthetically accessible
  • Prioritize molecules not just for predicted activity, but for real-world feasibility
  • Generate shopping lists for reagents and starting materials, streamlining procurement
  • Bridge the gap between virtual design and laboratory reality

 

Case Study: Tankyrase Inhibitors

A recent case study exemplifies this workflow. Starting from a known tankyrase inhibitor, AIDDISON™ generated a diverse set of analogs using generative models and virtual screening. These candidates were filtered for ADMET properties and docked to the target protein. The most promising structures were then sent to SYNTHIA® for retrosynthetic analysis, ensuring that only synthetically accessible leads advanced to the next stage. This approach accelerated the identification of novel, feasible drug candidates and enabled a more thorough exploration of chemical space than traditional methods alone.

 

Application Note Highlight: “AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform”

A radical Application Note, “AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform” by Rusinko et al., was published in the Journal of Chemical Information and Modeling in 2024. This publication details the architecture, workflow, and real-world impact of AIDDISON™, including its integration with SYNTHIA®.

Key takeaways from the Application Note:

  • Security & Accessibility: AIDDISON™ is ISO 27001 certified, ensuring data security and compliance for sensitive R&D projects.
  • End-to-End Workflow: The platform covers everything from virtual screening and ADMET prediction to synthetic feasibility and procurement.
  • User-Centric Design: The intuitive interface lowers the barrier for non-experts, democratizing access to advanced computational drug discovery tools.
  • Integration with SYNTHIA®: The seamless handoff to SYNTHIA® enables immediate retrosynthetic analysis, closing the loop from “what to make” to “how to make.”

Read the full Application Note:
AIDDISON: Empowering Drug Disc...

 

For SYNTHIA® users, adopting AIDDISON™ means:

  • Faster Innovation: Rapidly generate, filter, and prioritize novel molecules before synthesis planning.
  • De-risked Projects: Focus resources on molecules that are both biologically promising and synthetically feasible.
  • Streamlined Workflow: Move seamlessly from virtual design to actionable synthesis plans, all within a secure, cloud-based environment.
  • Collaborative Power: Share projects, analyses, and insights across teams, bridging the gap between computational and bench chemists.

The combination of AIDDISON™ and SYNTHIA® represents a paradigm shift in drug discovery. By uniting the “what to make” and “how to make” steps in a single workflow, these platforms empower chemists to innovate with confidence, accelerate timelines, and bring new therapies to market more efficiently than ever before.

 

Learn More: On-Demand Webinar

For those interested in seeing these concepts in action, we recommend the recent webinar:

Using AI and Retrosynthesis to Streamline Small Molecule Discovery
Presented at the AI & Lab Software Digital Summit by Lab Manager

This session features a retrospective case study showing how a published small molecule, originally discovered through traditional methods, could be identified more efficiently using a fully in silico approach. The presenters walk through an integrated digital Design–Make–Test–Analyze (DMTA) cycle using AIDDISON™ for generative molecule design and predictive ADMET modeling, and SYNTHIA® for retrosynthetic and library synthesis planning. The workflow demonstrates how AI and digital tools enable faster decision-making, better compound prioritization, and closer alignment between design and synthesis.

Key Learning Objectives:

  • Enhance hit-to-lead and candidate optimization with integrated digital workflows
  • Generate diverse molecule libraries with desired drug-like properties
  • Refine de novo designs for real-world feasibility and speed to synthesis using retrosynthetic and forward synthesis planning

Speakers:

  • Suhasini M Iyengar, Ph.D. (AIDDISON™ Application and Discovery Scientist)
  • Emma Gardener, Ph.D. (Technical Application Scientist, SYNTHIA®)

Watch the webinar:
Using AI and Retrosynthesis to…

This webinar provides practical insights and real-world examples of how AIDDISON™ and SYNTHIA® can be leveraged together to enhance early-stage discovery and improve the efficiency of small molecule R&D.

 

References:

  • Rusinko, A., Rezaei, M., Friedrich, L., Buchstaller, H.-P., Kuhn, D., & Ghogare, A. (2024). AIDDISON: Empowering Drug Discovery with AI/ML and CADD Tools in a Secure, Web-Based SaaS Platform. Journal of Chemical Information and Modeling, 64(1), 3-8. DOI: 10.1021/acs.jcim.3c01016.

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Explore SYNTHIA® further here and AIDDISON™ at digitalchemistry.ai 

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