Medicinal Chemist
Ideation Beyond Search
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Retrosynthesis is the process of working backward from a target molecule to identify the starting materials and reaction steps needed to build it. For medicinal chemists, this typically means finding a route to a new analog that hasn't been made before, using known reactions as building blocks even when no direct literature precedent exists.
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ChemAIRS® generates multiple synthetic routes to a target structure and ranks them by predicted feasibility. Instead of manually screening literature for partial precedent, medicinal chemists get a ranked set of AI-proposed routes to evaluate before committing bench time.
Retrosynthesis in Practice:
Route Design for Daraxonrasib (RMC-6236)
RAS(ON) inhibitor
Read the case study Newly ApprovedRoute Design for Zidesamtinib (NVL-520)
TRK-sparing ROS1 inhibitor
Read the case study 9 Steps → 4Route Design for Sonrotoclax (BGB-11417)
Late-stage head group installation
Read the case studyForward Synthesis for Medicinal Chemists
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Forward synthesis prediction takes a proposed reaction and predicts its likely outcome before it's run, including expected product, yield considerations, and potential side reactions. This flips the usual trial-and-error order, surfacing likely issues on screen instead of at the bench.
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ChemAIRS® evaluates each proposed step in a synthetic route and predicts outcomes before execution, helping medicinal chemists identify which steps are likely to work as planned and which may need adjustment before a reagent is ever weighed out.
SA Score for Medicinal Chemists
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SA Score is a measure of how difficult a molecule is likely to be to synthesize, based on structural complexity and similarity to known synthesizable compounds. It gives medicinal chemists a way to compare analogs by makeability before deciding which ones are worth pursuing.
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ChemAIRS® calculates SA Score across a full series of analogs at once, letting medicinal chemists prioritize candidates by predicted ease of synthesis before committing bench time to any single one.
SA Score in Practice:
Novel analogs don't always have a close literature match, which can mean piecing together precedent from related but not identical chemistry. ChemAIRS proposes multiple AI-ranked routes for a target structure - giving you more options to evaluate before choosing what to run first.
How Retrosynthesis Helps Medicinal Chemists Design Better Synthetic Routes
Retrosynthesis for Medicinal Chemists
Featured Case Study for Medicinal Chemists
An example where route design and impurity prediction worked together on a real target.
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