Computational Chemist
Ideation Beyond Search
Forward Synthesis for Computational Chemists
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Forward Synthesis is a computational tool that lets chemists create and evaluate molecular libraries before running synthesizability screenings, operating across two dimensions: the core skeleton that defines a molecule's structural foundation, and the synthetic route that determines how it can be built.
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ChemAIRS® is designed to help chemists rapidly generate large-scale molecular libraries while ensuring every molecule in that library is actually feasible to synthesize. It analyzes the core structure to identify where modifications can be introduced without breaking core integrity, then filters out structures prone to instability, degradation, or toxicity risk by evaluating reactivity, functional group compatibility, and safety profiles - so the library that comes out the other side is both diverse and realistic, not just diverse.
SA Score for Computational Chemists
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Synthetic Accessibility (SA) Score is an estimate of how difficult a molecule may be to synthesize. It can take into account factors such as structural complexity and similarity to compounds with known synthesis routes.
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ChemAIRS® SA Score Super Fast Mode is trained on experimentally reported synthesis step counts from more than 1.5 million drug-like molecules, rather than structural complexity alone. For computational chemists, the model can score an entire virtual library in a single pass, providing ranked synthetic accessibility results across large numbers of compounds.
The scores can be used alongside other computational properties when evaluating virtual screening or generative design libraries. Each score is accompanied by AI-ranked retrosynthetic routes.
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Virtual screening and generative design can produce large numbers of candidate molecules. Synthetic accessibility provides an additional property that can be considered when evaluating these candidates, alongside computational measures such as docking scores.
Including synthetic accessibility in the analysis provides information about both the predicted properties of a molecule and the practical considerations involved in synthesizing it. This can be particularly useful when comparing large numbers of computationally generated or screened compounds.
SA Score in Practice:
Generative and virtual screening workflows can produce thousands of candidate structures, but not every structure on paper is realistic to make. ChemAIRS® screens large virtual libraries for synthetic accessibility and reaction feasibility, helping computational chemists prioritize candidates that are both novel and achievable, not just theoretically interesting.
How AI Screens Molecular Libraries for Synthetic Feasibility?
See ChemAIRS® on Your Own Virtual Library
Screen for synthesizability before you screen for anything else.