VAST™ Space by XtalPi

Virtual, Automated, Swift, and Tailored for drug discovery

XtalPi's VAST™ Space (Virtual, Automated, Swift, and Tailored) is a collection of over 4.66 billion novel, synthetically accessible compounds for early-stage drug discovery. Powered by next-generation automation, proprietary data, and AI, it provides an actionable universe of drug-like molecules that can be synthesized, ordered, and delivered to your lab. Delivery is typically completed within 2 to 4 weeks with an average success rate of over 85%.

VAST™ Space provides an actionable, navigable universe of drug-like molecules optimized for early-stage discovery workflows. Compounds are pre-screened for immediate synthetic feasibility and high quality.

Make-on-demand: Synthesized to order on XtalPi's automated platform of several workstations.
Drug-like quality: Filtered for favorable physicochemical properties and PAINS structural alerts.
Reliable foundations: Built from a curated set of in-stock building blocks and validated reaction protocols.
Rapid turnaround: All compounds are accessible in just 1 to 2 synthetic steps.

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4.66 x 10⁹

VAST

Built on Automation, AI, and Proprietary Data

VAST™ Space is built from XtalPi’s validated reaction protocols using in-stock building blocks, with synthetic accessibility assessed against the company’s proprietary reaction data

40+

Validated reaction protocols, 1 to 2 synthetic steps

58,000

In-stock building blocks

4.66 B

Virtual products, searchable and orderable

Fulfillment is driven by XtalPi's automated lab clusters, operating 24/7 under AI-guided scheduling.

What Makes VAST Space Unique?

By pairing validated chemistry with in-stock materials, VAST™ Space ensures high synthetic accessibility. This alignment provides a direct, reliable path from in silico hit to delivered compound.

Validated synthetic accessibility: Every compound relies on 40+ validated reaction protocols and 58,000 in-stock building blocks, requiring only 1 to 2 steps.
Automated fulfillment: Production utilizes several workstations running 24/7 under AI scheduling. Typical lead time is 2 to 4 weeks with a success rate above 85%.
Novel chemical territory: Spans regions distinct from standard commercial offerings, featuring unique molecular graphs
Drug-discovery-ready: All candidates meet drug-like filters with PAINS structural alerts removed.

Profile and Properties of the VAST™ Space

The 4.66 billion compounds in VAST™ Space feature property profiles aligned with standard small-molecule drug discovery. The Space covers familiar lead-like parameters while offering the necessary breadth to explore beyond Rule of 5 (Ro5) boundaries.

Property distributions were computed using SpaceProp, developed by the ZBH at Universität Hamburg (Bellmann, Klein, Rarey, J. Chem. Inf. Model. 2022; Lübbers, Lessel, Rarey, J. Chem. Inf. Model. 2024).

Key property highlights:

95% Veber-compliant: Most compounds satisfy Veber criteria for oral bioavailability regarding rotatable bonds and TPSA.
Optimal H-bond profile: Hydrogen bond donors and acceptors align with permeable, drug-like ranges.
Targeted molecular weight: Most structures center between 350 and 550 Da, leaving ample room for lead-like exploration.

Access with infiniSee

VAST™ Space can be conveniently explored using BioSolveIT's Chemical Space navigation platform, infiniSee. Over 4 billion entries can be searched for relevant chemistry within seconds to minutes on standard hardware. Various search algorithms are available to identify the best matches for the objectives of a drug discovery project.

Scaffold Hopper (FTrees): Retrieves compounds based on fuzzy pharmacophore similarity.
Analog Hunter (SpaceLight): Screens for close analogs based on Tanimoto fingerprint similarity.
Motif Matcher (SpaceMACS): Mines for molecules containing an exact substructure or those with the highest maximum common substructure to the query.

Of course, VAST™ Space can also be accessed using the corresponding command-line versions of the modes (FTrees, SpaceLight, SpaceMACS).

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Want to Take It into the 3D World?

Chemical Space Docking® also enables structure-based screening of VAST™ Space within your target of interest. Executed within our drug design dashboard SeeSAR, molecules forming the most favorable interactions in the binding site can be efficiently mined on standard hardware, and without a connection to the internet.

This allows in-house projects to be streamlined without the involvement of third parties; you will work in a user-friendly environment with full control over your results.

Read about C-S-D