SYNTHIA™ API
Expedite in silico drug discovery
Connect SYNTHIA™ with your preferred cheminformatics software for high-throughput pathway design & molecular synthesis assessment
Application Programming Interface
Our Application Programming Interface (API) allows you to incorporate SYNTHIATM Retrosynthesis Software with your preferred cheminformatics tools to streamline retrosynthetic analysis for promising leads and assess synthetic accessibility scores (SAS) of thousands of virtual molecules in minutes.
The Result
A customized, fully integrated retrosynthesis experience that greatly expedites in silico drug discovery.
- Seamless integration with your existing software
- Automation of retrosynthesis planning accelerates workflows
- Customization to your specific needs and workflows
- Scalability to meet your growing retrosynthesis requirements
- Enhanced efficiency due to automated, interconnected workflows
- Data security with ISO 27001 certification to protect your work
How it works
Use SYNTHIA™ API to easily launch the analysis. Our software integrates seamlessly with your drug discovery platform, and displays results in your existing workflow
(e.g., Knime, Pipeline Pilot, Jupyter Notebook, etc.).
Ask us for a Docker image to run
SYNTHIA™ SAS API on your organization’s infrastructure.
Contact us
Crucial Role
"Synthia SAS API [...] plays a crucial role in filtering molecules that are difficult or impossible to synthesize"
— Dr. You Young Song, Principal AI Scientist, Standigm
Two Types of SYNTHIA™ API
SYNTHIA™ Full Retro API
The Full Retro API is based on a completely automated retrosynthesis search mode that allows you to design customized pathways, starting from commercially available or known building blocks. Simply query multiple molecules at once, and begin.
The default settings are suitable for most searches, or you can tailor the search criteria to suit your project needs. The detailed output data includes reaction SMILES and names, illustrative literature references, prices and CAS numbers of starting materials, as well as pathway scores.
Input
SMILES
Output
Reaction SMILES and names, references, prices and CAS numbers of starting materials, pathway scores
Speed
50 molecules per hour
Basis
Entire SYNTHIA™ engine
SYNTHIA™ SAS API
Our Synthetic Accessibility Score (SAS) API combines deep-learning model with data from our retrosynthesis software to predict molecule complexity in terms of number of synthetic steps, starting from small, commercially available building blocks.
For every molecule entered, the software generates a SAS score ranging from 0 to 10. The lower the score, the easier it should be to synthesize the molecule. The service allows you to analyze thousands of molecules in minutes, greatly accelerating molecule selection prior to synthesis.
Input
SMILES
Output
Synthetic Accessibility Score (0 to 10)
Speed
Up to 100,000 molecules per hour
Basis
AI model trained on SYNTHIATM expert-coded
API Data Fields
Standard Data Fields
- Pathway Score
- SA-Score
- Reaction Smiles
- Reaction Names
- Molecular Weight
- Molecular Formula
- CAS Registry No.
- Illustrative References
- Molecule Type Flags
- Starting Material Pricing
Custom Molecule Data
- Building Block Vendor Info
- Max Bottle Size (in g)
- Web-Shop Link
- Pub Chem ID (CID)
- GHS Pictogram
- Carbon Footprint (Spend-Based Emission Factor)
- EPA Safer Choice Chemical Flag
- Regulatory Data
Literature References
Custom Reaction Data
- Reaction Selectivity
- Protecting Group Information
Reaction Conditions
