CORE Space by OnepotAI

Bringing Robotic Synthesis to Chemical Space Exploration

OnePot's CORE Space (Compounds On-demand via Robotic Execution) is an enumerated collection of over 10 billion novel, make-on-demand compounds for early-stage drug discovery. It is built from 15 reactions widely used in medicinal chemistry and building blocks with real-time supplier availability. Each product is scored for feasibility with machine learning, so the Space reflects what can actually be made under onepot's automated protocols, not just what matches a reaction template on paper.

CORE Space connects virtual hits directly to automated synthesis. Once you select a compound, onepot's AI chemist Phil evaluates the available routes, sources any missing building blocks, determines the reaction conditions, and runs the synthesis on robotic hardware.

  • Make-on-demand: Synthesized to order on onepot's automated platform, with route planning and reaction conditions handled by their AI chemist.
  • Verified purity: Crude products are purified by semi-preparative HPLC with mass-based fraction collection and reanalyzed by LC/MS, with a purity of over 90%.
  • Reliable foundations: Built from building blocks sourced from supplier catalogs with real-time availability and reactions scored for feasibility under onepot's protocols.
  • Rapid turnaround: Compounds are available in as little as 5 business days and ship as dry solids in barcoded vials or as plated DMSO solutions.

OnePot provides CORE Space directly rather than as a public download. Request access from onepot, then load the Space into infiniSee for Chemical Space navigation, or into SeeSAR and HPSee for Chemical Space Docking®, and work with it like any other Chemical Space.

Request the Space

Built for Synthesis, Scored for Feasibility

CORE Space combines reactions widely used in medicinal chemistry with building blocks sourced from supplier catalogs with real-time availability. Every product is scored with machine learning against what works under onepot's own reaction protocols, so each compound in the Space has a realistic path to the lab.

15
Reactions widely used in medicinal chemistry
343,808
Synthons ready for screening with HPSee
10.16 B
Virtual products, searchable and orderable

Orders are planned and executed by onepot's AI chemist on automated hardware, with prices starting at $250 per compound.

What Makes CORE Space Unique?

By pairing machine learning feasibility scoring with building blocks that are actually available, CORE Space keeps the path from in silico hit to delivered compound short and predictable.

  • ML-scored synthetic feasibility: Every compound is built from 15 reactions widely used in medicinal chemistry and scored by machine learning for feasibility under onepot's protocols.
  • Automated fulfillment: onepot's AI chemist plans the route, sources missing building blocks, and sets the reaction conditions, with synthesis running on automated hardware. Delivery is possible in as little as 5 business days.
  • Novel chemical territory: Designed to reach compounds that are largely absent from existing commercial and literature collections.
  • Ready for HPSee: 343,808 synthons extracted for ultra-large virtual screening with HPSee.
Access with infiniSee

Access with infiniSee

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

Check out infiniSee

Want to Take It into the 3D World?

Chemical Space Docking® also enables structure-based screening of CORE 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.

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