Focused Library Synthesis
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Building Block Collections Synthetic Feasibility Prediction Models
Synthesizability
Assessment
Physics-based models assess building blocks' reactivity based on electronic/steric properties of reactive sites and rank them for the optimal reaction conditions
AI-based models predict synthetic feasibility using machine learning models trained by high-quality experimental data
Stringent Quality
Control
Empirical structural rules to detect build block competing sites and corresponding side reactions for downstream analytical evaluation
Proprietary AI algorithm to streamline QC data analysis
Fast and high-throughput automated post-reaction work-up and prep-HPLC purification
Seamless Compound
Logistics
End-to-end compound management to streamline workflows and ensure seamless integration
Tailored cherry picking, dispensing, and reformatting to meet specific research needs
In-house bioassay testings by request
- Automation-aided chemical synthesis enhances efficiency, reliability, and safety protocols
Fast Delivery
Streamline repetitive processes to accelerate the Focused Library synthesis
Handle multiple reactions simultaneously, ensuring the weekly delivery of up to 600 molecules
High Success RateRank and filter out the challenging building blocks through proprietary AI and physics-based synthesizability assessment models
Reduce human error with precise control over reaction conditions through automation infrastructure
Guaranteed Resupply at ScaleOptimize reaction conditions for consistent results through robust chemistry development
Achieve high reproducibility with comprehensive, well-documented experimental reports
- Case Study
Project scope
A focused library with 70 molecules was designed for critical SAR studies, ensuring delivery within a tight timeline.XtalPi solution
Combining AI-driven synthetic feasibility prediction with automation efficiency for time-effective experiment execution.Key outcomes
Successfully generated 62 molecules with up to 80% overall yield with a minimum 95% purity in 6 workdays from design to delivery.
XtalPi is keenly aware that every research partner has unique needs and priorities, and is happy to create a customized solution to optimize your research program
