Spotlight on SpaceLight: Navigating Billions Efficiently
In the search for the next lead candidate, medicinal chemists must balance structural similarity with the requirement for synthetic accessibility. This month, we spotlight SpaceLight, our algorithm designed to navigate the “beyond-billion” scale of Chemical Spaces with high accuracy.
What Does SpaceLight Do?
- Screens ultra-large Chemical Spaces for close analogs.
- Retrieves results based on molecular fingerprint similarity (e.g., ECFP4).
- More fingerprints are available.
- Mine for up to 1 million compounds per query.
Why SpaceLight?
While traditional virtual screening methods often fail as libraries grow, SpaceLight scales efficiently. It powers the Analog Hunter mode in infiniSee, enabling you to screen trillions of compounds in seconds on standard hardware. Unlike exhaustive enumeration, SpaceLight utilizes the combinatorial architecture of fragment-based spaces to retrieve relevant chemistry without the need for high-performance computing.
Precision Through Fingerprint Subtypes
SpaceLight extends standard ECFP4 fingerprints by incorporating Connected Subgraph Fingerprints (CSFPs), developed in collaboration with the University of Hamburg. These allow users to fine-tune searches based on specific project needs:
- fCSFP: Ideal for fine-grained similarity measurements.
- tCSFP: A topological method that discovers analogs with similar functional arrangements, suitable for scaffold hopping.
- iCSFP: Utilizes the maximum-common substructure as the similarity descriptor for independent analysis.
From Hits to the Lab
A significant challenge in virtual drug discovery is ensuring synthetic feasibility. Compounds retrieved via SpaceLight are synthetically accessible by design. Through our collaborations with partners like Enamine, WuXi LabNetwork, and eMolecules, the molecules you find are actionable “make-on-demand” candidates that can typically be delivered to your lab within weeks.
Access the Tool of the Month!
You’ll receive full access to the tool for an entire month, giving you plenty of time to explore and search to your heart’s content.
The license will be valid until February 28, 2026 and can be used for:
- SpaceLight (Command-line tool)
- infiniSee’s Analog Hunter Mode