Chemical Space Search

  • CHEESE:
    Publication Link
  • infiniSee: Chemical Space navigation platform
    Link
  • Space searching in RDKit: Searching unreasonably large chemical spaces in reasonable amounts of time.
    Link
  • SpaceLight: Topological Similarity Search in Large Combinatorial Fragment Spaces
    Publication Link
  • SpaceMACS: Maximum Common Substructure Searching in Combinatorial Make-on-Demand Compound Spaces
    Publication Link