SYNTHIA
SYNTHIA™ retrosynthesis software (formerly Chematica) is a SaaS cloud platform developed over 21 years by organic chemists and computer scientists. Utilizing over 110,000 expert-coded rules based on validated chemical transformations, combined with hybrid search strategies (expert rules + machine learning + quantum chemistry), it rapidly scans hundreds of synthesis pathways to design optimal routes from 12,000,000+ commercially available starting materials to complex target molecules. SYNTHIA™ provides an unbiased, objective computer-aided approach, directly linking to commercially available starting materials with pricing information, and can be integrated with the AIDDISON™ AI drug discovery platform for a one-stop workflow from molecular design to synthesis planning.
Retrosynthesis Search Visualization
Reaction networks generated during retrosynthesis search. Left: early search stage (15 iterations, ~20 seconds, 456 nodes). Right: later search stage (123 iterations, <2 minutes, 5,300 nodes)
Stages of selecting low-cost and chemically diverse pathways from the synthesis network — bottom-up cost calculation and diversity assurance
Core Features
Retrosynthesis Route Search
Two modes: automated and manual retrosynthesis analysis. Explore 50+ synthesis pathways, each step with reaction conditions and references, and collaborate with colleagues on synthesis designs via an interactive whiteboard
Multi-Target Analysis — Shared Path Library
Plan synthesis routes for up to 20 target molecules simultaneously, identify common pathways between compounds, and optimize the use of shared intermediates
Diversity Library
Build up to 384 diverse analogs from a core structure, create diversity points by selecting starting materials to replace, and evaluate which analogs can be easily obtained from a given route
Green Chemistry
Building blocks tagged with sustainability information, customizable search parameters to avoid hazardous reagents, and EPA Safer Chemical Ingredient labels to find greener alternatives
Automated Synthesis Integration
Integrated with the Synple automated synthesizer, connecting retrosynthesis route design with actual automated chemical reactions for 24/7 unattended synthesis workflows
AIDDISON Integration
Optimal molecular designs can be sent directly from the AIDDISON AI drug discovery platform to SYNTHIA to evaluate synthesizability and identify required reagents, bridging virtual design and actual manufacturing
Simplified Route Design
Rapidly scan hundreds of synthesis pathways, automatically filter and present the best options, greatly simplifying route planning for complex molecules
Save Time, Reduce Costs
Explore the most cost-effective synthesis routes, reduce experimental trial and error, and accelerate the overall process from design to laboratory validation
Meet Project Requirements
Customize search parameters to meet specific project needs, including excluding certain reagents, limiting reaction steps, specifying starting materials, and more
Generate New Ideas and Intellectual Property
Explore unique and innovative synthesis routes, discover novel pathways difficult to find with traditional methods, and open new intellectual property opportunities for R&D teams
Quickly Build a Shopping List
Automatically generate a list of commercially available synthesis starting materials, directly linked to 12,000,000+ commercially obtainable compounds, enabling rapid procurement and experimentation
Synthesis Route Examples
Multiple low-cost and chemically diverse synthesis routes for triarylamine, including key reactions such as Buchwald-Hartwig amination and Suzuki coupling
Multiple synthesis routes for Bayer Clofedanol — rapidly screening low-cost solutions from a solution space of over 12,000 nodes
Synthesis routes for Amgen AMG641 calcimimetic modulator — a case of more structurally complex drug molecules
Product Edition Comparison
| Feature | Enterprise | Lab | API |
|---|---|---|---|
| Retrosynthesis Search | Supported | Supported | Supported |
| Automated Analysis | Supported | Supported | Supported |
| Manual Analysis | Supported | Supported | -- |
| Shared Path Library | Supported | -- | -- |
| Diversity Library | Supported | -- | -- |
| Green Chemistry | Supported | Supported | -- |
| Automated Synthesis Integration | Supported | -- | -- |
| Full Retro API | -- | -- | Supported |
| SAS API | -- | -- | Supported |
| Target Users | Enterprise, Pharma | Academic, Non-profit | Developers, Integration |
Technical Specifications
| Item | Specification |
|---|---|
| Platform Type | SaaS (Software as a Service) |
| Deployment | Cloud-based Web Platform |
| Reaction Rules | 110,000+ manually coded rules |
| Commercial Starting Materials | 12,000,000+ compounds |
| Diversity Library Limit | 384 analogs |
| Multi-Target Analysis Limit | 20 target molecules |
| Output Pathways | 50+ synthesis routes |
| Algorithm Type | Hybrid (Expert rules + Machine learning + Quantum chemistry) |
| Development History | 21 years (formerly Chematica) |
| Publisher | Merck KGaA, Darmstadt, Germany |
Application Areas
Pharmaceutical Industry
Accelerate synthesis route design for drug candidate molecules, from lead compound identification to preclinical process optimization.
Biotechnology
Standigm used SYNTHIA to accelerate drug design, reducing first-round new molecule generation time from 6 months to approximately 2 months.
Fine Chemicals
Optimize synthesis routes for commercialized molecules to reduce production costs.
Agrochemicals
Optimize reaction steps, reduce hazardous reagents, increase yields, and achieve economical and sustainable production strategies.
Academia
SYNTHIA Lab is designed specifically for academic institutions and non-profit research teams for retrosynthesis planning in teaching and research.
Contract Research Organizations (CRO)
Rapidly assess synthesis feasibility and costs for contract synthesis projects.
Validated Results
| Case | Result | Source |
|---|---|---|
| 8 Target Molecules Total Synthesis Validation | 8/8 successfully synthesized, most routes outperforming published methods | Chem, 2018 |
| Standigm (Korean AI Biotech) | 40% increase in molecules reviewed by computational chemists; 16% increase in synthesizable molecule ratio | Chemistry World Webinar |
| JW Pharmaceutical | ~60% reduction in compound preparation costs | Korea Biomed |
| IM-204 Helicase-Primase Inhibitor | Total yield improved from 8% to 35%; building block cost reduced by 300x | JACS Au, 2024 |
| COVID-19 Antiviral Drug Supply Chain | Alternative synthesis routes found and validated for 12 drugs | Nature Communications, 2021 |
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