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Ultra-Fast Delivery
Typical lead time: 2–4 weeks- Fully automated synthesis
- Streamlined workflow, utilizing agentic AI
- In stock starting materials
VAST™ Chemical Space
Virtual, Automated, Swift, and Tailored for drug discovery
Explore VAST, an enumerated virtual chemical space crafted from in-stock building blocks and validated reactions. They are synthetically accessible ensured by XtalPi’s AI models built upon extensive proprietary data. Our automated synthesis platform provides ultra-fast delivery within 2–4 weeks to accelerate your projects. Tailored library design and follow-up synthesis are also available for your specific needs.
Our Advantages
High Success Rate
- Over 85% success rate
- Feasibility models trained on 330K proprietary reactions
- 1–2 synthetic steps
- 40+ validated reaction protocols
Easy to Follow-up
- Analogue search in extended space
- Focused library design and synthesis
- 29 automation-enabled chemistries
Tailored for Drug Discovery
- Drug-like properties ensured
- Filtered for structural alerts
- Various subsets available upon request (e.g., molecular glue library)
Download 4.6 Billion VAST compounds
Our diverse AI-powered solutions address challenges across drug discovery, materials R&D and more—accelerating scientific progress.
VAST Full Set
Download novel virtual library compounds that are synthetically accessible in 1–2 steps. The Primary Set offers quick and cost-efficient access, while the Advanced Set expands to a larger and more diverse chemical space. The Ro5 set is a drug-like subset that meets the Ro5 and Weber criteria (MW≤500, clogP≤5, HBA≤10, HBD≤5, RotBonds≤10, TPSA≤140) and excludes compounds containing PAINS structural alerts. The beyond Ro5 subset is accessible separately and provides a complement to the conventional drug-like space.
VAST Primary set, Ro5
VAST Primary set, beyond Ro5
VAST Advanced set, Ro5, HAC 11–20
VAST Advanced set, Ro5, HAC 21–25
VAST Advanced set, Ro5, HAC 26–30
VAST Advanced set, Ro5, HAC 31–38
VAST Advanced set, beyond Ro5
VAST Diverse Subsets
Download diverse subsets that represent the full VAST space. The Primary Set offers quick and cost-efficient access, while the Advanced Set expands to an expanded chemical space. The Ro5 set meets the Ro5 and Weber criteria (MW≤500, clogP≤5, HBA≤10, HBD≤5, RotBonds≤10, TPSA≤140) and excludes compounds containing PAINS structural alerts. Analogue search and hit expansion is available for follow-up exploration once a hit is identified.
VAST diverse subset, 1M cmpds
VAST diverse subset, 10M cmpds
VAST Advanced diverse subset, 100M cmpds, Ro5
VAST Primary diverse subset, 0.1M cmpds, Ro5
VAST Advanced diverse subset, 0.1M cmpds, Ro5
VAST Advanced diverse subset, 100M cmpds
Unlocking the VAST Novel Chemical Space
Automated Platform for Faster Synthesis and Reliable Delivery
Maximize efficiency with 24/7 AI-guided scheduling
Accommodate diverse reactions via modular workstations
Accelerate delivery through automated compound management
Following hit identification, we deliver tailored focused library design and hit expansion services—complemented by rapid follow-up synthesis powered by 150 automation-ready reaction protocols expedite your hit optimization workflows with precision and efficiency.
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Drug-like Rules Compliant Property Profiles
Drug-like rules-compliant physicochemical property profiles of the Ro5 subset of VAST library.
Discover the Future of Scientific Research
XtalPi is dedicated to revolutionizing compound synthesis by automation, AI, and big data. Try VAST in your virtual screening and drug discovery and experience rapid delivery and hit expansion. Watch our video for a cloud lab tour of our automation facility. Contact us today to learn more!
