Virtual space

1B virtual chemical space.

Virtual compounds available for 2D Chemical Fingerprint and Substructure Search.

The Space is validated and built upon ChemDiv’s commercially available anchors, building blocks and cores.

• MolSoft’s MolCart GigaSearch Engine enables you to perform substructure and fingerprint search of the chemical space in seconds.
• The method adds fingerprint bit statistics to the MolCart search engine which allows extremely fast and efficient way of filtering out molecules based on the input chemical pattern.
• It also provides a new efficient way of storing chemical fingerprints to minimize the amount of data to be scanned on server side.

  

• The Space has a unique discovery potential
  • It ensures novelty
  • It may avoid known liabilities
  • Covers of trillions of synthesizable compounds

On request available GPU and AI Enhanced Fast Highly Accurate Chemical Space Screening Methods in ICM:

CombiRIDGE – Ultrafast GPU Accelerated 3D - Docking Compound Generation using the Space Parts and Rules
In-situ GINGER - conformer generation directly at the binding site:
- start with 3D anchor/core fragment + 2D R-group
- GINGER generates full 3D conformers while keeping anchor/core in place
GPU grid/MMFF Cartesian minimization refines poses
RTCNN scoring
All stages GPU-accelerated
Applications:
- R-group screening
- Covalent docking
- Combinatorial docking

Ligand Guided GPU Accelerated Screen through Ultra Large Libraries RIDE – Rapid Isostere Discovery Engine RIDE is a fast 3D molecular similarity search method based on APF. RIDE searches databases of compound conformers for molecules that are isosteric to the query. Applications include – virtual screening, scaffold hopping, hit follow up and core replacement.

• Atom Weighting - Contributions of different portions of the molecule can be modulated with per-atom weights to reflect relative importance of certain moieties.
• Excluded Volumes meet Shape Matching - An envelope penalty can be applied to the regions that surround all or part of the query molecule to prioritize hits without bulky extensions in constrained regions.

Screen 1.5M chemicals/sec/GPU on RTX 4090

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