Digital Reaction Optimization with Catalexis
Smarter Chemistry, Faster Results
What if catalyst and ligand screening for complex cross-coupling reactions could be predictable, fast, and AI-driven instead of relying on traditional trial and error workflows? Catalexis delivers exactly that by combining AI driven catalyst optimization, BayBE Bayesian modeling, and a curated 23 ligand phosphine plate to enable smarter, more efficient screening for transformations such as Buchwald-Hartwig aminations and Suzuki–Miyaura couplings.
Built for both traditional benchtop chemistry and high-throughput experimentation (HTE), Catalexis enables researchers to explore reaction space digitally, reduce experimental burden, and accelerate the identification of high performing ligands in cross-coupling reactions, and other sensitive transformations where small parameter shifts impact yields and selectivity.
How does Catalexis work?
Step 2: Run Your 23‑Ligand Screening Reactions
Run your 23‑ligand screen using your chosen substrate and conditions, keeping all variables constant. Compatible with manual setups and automated HTE workflows.
Step 3: Upload Your Reaction Results to the Catalexis Portal
Upload your reaction yields (0 -100) into the Catalexis portal and redeem 1 token to receive your top ligand candidates. No chemistry metadata needed.
Step 4: Generate AI Driven Ligand Rankings Driven Ligand Rankings
Catalexis compares your data against its database of 400+ ligands and highlights top performers.
Step 5: Explore the Reaction Space with BayBE
Define your reaction parameters and let the BayBE (Bayesian back-end) ML engine propose the most promising next experiments within your chemical space, thereby, allowing you to sample the chemical space more efficiently than traditional DOE approaches.
Step 6: Optimize With Guided Recommendations
Upload your new results and instantly receive suggested next conditions to continue improving yield
Step 7: Repeat to Refine Results
Iterate steps 5-6 until your reaction achieves the desired target, be it yield, conversion, byproduct limitation or other custom variable.
Why Choose Catalexis Over Traditional Catalyst Screening?
Feature | Catalexis | Traditional Screening |
|---|---|---|
Screening Method | AI‑guided Bayesian optimization predicts the most promising next experiments | Trial‑and‑error screening with manual decision‑making |
Ligand Set Size | Uses curated 23‑ligand phosphine plate backed by a database of 400+ ligands | Small ligand sets, limited chemical space coverage |
Time to Results | Optimizes in days using AI‑guided experiment selection | Requires weeks of iterative trial‑and‑error |
Material Consumption | Uses significantly less catalyst, substrate, and solvent | High reagents use due to large experiment sets |
Number of Experiments | Minimal, Bayesian models select only high‑value runs | Many experiments needed to explore chemical space |
Decision Making | Data‑driven, predictive ligand rankings | Manual interpretation and sequential testing |
Exploration Efficiency | Targets promising regions of chemical space using ML | Uniform screening leads to redundant experiments |
Cost Impact | Lower costs due to fewer runs and reduced waste | Higher operational cost and chemical consumption |
Workflow Flexibility | Works across benchtop, parallel, and automated HTE | Primarily manual workflows |
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User Testimonials
Discover how Catalexis is transforming labs – here’s what chemists are saying about their experience:
“Catalexis significantly streamlined our di-amination reaction optimization of 1,3-dichlorobenzene, saving time by providing a curated set of ligands to screen. After three rounds of screening, we identified the best ligand for our final industrial-scale process.”
Pharma Biotech Process Development Lab
“The suggested ligands delivered excellent results, including some I hadn’t initially considered trying.”
Academic Medicinal Chemistry Lab
"Catalexis is a nice tool wherein a kit of 23 ligands has the potential to evaluate and predict the performance of around 500 ligands with the help of AI."
Synthetic R&D Chemist
Related Resources
- Aldrichimica Acta 57.1 Special Edition on Catalysis
Aldrichimica Acta covers diverse chemical research topics, fostering international collaboration in chemistry.
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