We’re excited to introduce a powerful enhancement to your compound discovery workflow. A curated subset of OTAVA’s CHEMRIYA™ Virtual Chemical Space — comprising 1.4 billion synthetically feasible small molecules (just 2.5% of our total 55+ billion compound collection) — is now fully searchable through the AI-powered CHEESE Search platform.

This seamless integration enables researchers to explore the richness and diversity of CHEMRIYA™ using three orthogonal and precision-guided similarity search modes — each tailored to different stages of the drug discovery pipeline.

 

Start exploring via CHEESE Search
https://cheese-new.deepmedchem.com/chemriya

 

Precision-Guided Similarity Modes

Leverages molecular electrostatic potential (MEP) surface analysis to align molecules based on charge distribution — ideal for refining binding energetics or targeting charged protein pockets.

✔️Shape Similarity
Compares 3D molecular volume and geometry to identify structural analogs — perfect for scaffold hopping, virtual screening, and maintaining steric complementarity.

✔️Morgan Similarity (ECFP)
Applies extended-connectivity fingerprints (ECFP) for fast 2D topological matching — highly effective for rapid virtual screening, clustering, and hit expansion.

Each method offers a distinct perspective on molecular similarity — empowering you to choose the right tool for each step in your workflow.

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Choosing the Right Tool for the Task

1. Hit Finding

Goal: Identify novel active compounds from a large dataset.
Recommended Methods:

• Morgan – for fast, large-scale 2D screening

• Shape – for ligand-based screening with 3D geometry

• Electrostatics – for high-value cases involving charged interactions

Start broad with Morgan → refine top hits using Shape or Electrostatics.

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2. Lead Optimization

Goal: Improve potency, selectivity, and ADMET of known actives.
Recommended Methods:

• Electrostatics – to fine-tune polar interactions

• Shape – to maintain fit in the binding pocket

• Morgan – useful for analog identification

Focus on Shape and Electrostatics to drive SAR with precision.

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3. Scaffold Hopping

Goal: Discover new core structures with similar biological activity.
Recommended Methods:

• Shape – to find sterically equivalent frameworks

• Electrostatics – to preserve interaction patterns

• Morgan – limited utility for novel topologies

Combine Shape and Electrostatics for effective scaffold replacement.

 

While this subset gives you instant access to chemriya™, the full 55+ billion compound space remains fully navigable through the infinisee platform — unlocking exhaustive exploration of ip-friendly, synthetically accessible structures.

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Why CHEMRIYA™?

✔️ Rooted in over 25 years of medicinal and synthetic chemistry expertise
✔️ Every molecule is synthetically accessible and deliverable within 4–8 weeks
✔️ Optimized for hit finding, lead refinement, and scaffold innovation
✔️ Not publicly indexed — supporting intellectual property and novelty