Release: SpaceLight 1.0 — Close Analog Hunting in Vast Chemical Spaces

Software

Release: SpaceLight 1.0 — Close Analog Hunting in Vast Chemical Spaces

December 15, 2022 14:25 CET

We are proud and excited to release a novel, empowering tool — SpaceLight!
SpaceLight screens vast Chemical Spaces for close analogs of a compound based on Tanimoto-like fingerprint similarity.

Several fingerprint methods are available: Along the well-known Extended-Connectivity Fingerprints (ECFPs), novel Connected Subgraph Fingerprints (CSFPs) are supported:

  • fCSFP: A fingerprint for fine-grained similarity measurement.
  • tCSFP: A topological fingerprint method which discovers analogs with similar arrangement of functionalities.
  • iCSFP: An independent fingerprint method using the maximum-common substructure as the similarity descriptor.

Read more about SpaceLight in our latest Software Spotlight.

Important note: Please use the latest versions of Chemical Spaces (as of December 15th) to run your SpaceLight searches.
SpaceLight is available as a stand-alone command-line version.