OCSR's Chemical Intelligence Engine powers the entire drug discovery workflow. Search 1.3 trillion molecules, predict 1100+ properties, generate novel compounds, plan retrosynthesis, dock with targets, and seamlessly integrate with ELN.bio—all in one unified platform.
Six integrated modules that power your entire drug discovery pipeline
Search 1.3 trillion molecules with Tanimoto similarity and Morgan fingerprints. Build and filter your compound library.
Compute 1100+ molecular properties including ADMET predictions, structural descriptors, and physicochemical parameters.
Search ChEMBL, PubChem, and patent databases to assess novelty and prior art for your compounds.
Rasayan-powered AI retrosynthesis generates synthetic routes with reagent recommendations and reaction conditions.
ProteinLab molecular docking validates binding affinity and predicts protein-ligand interactions with your targets.
Janak AI generates novel molecules. Export directly to ELN.bio for documentation—no redrawing required.
The world's largest searchable chemical space with advanced similarity algorithms
Search across 1.3 trillion pre-computed molecules covering drug-like space, natural products, and synthesizable compounds. The largest searchable chemical database ever built.
Tanimoto coefficient and Morgan fingerprint-based similarity search finds structurally related compounds with unprecedented accuracy and speed.
Save your compounds, build custom libraries, and organize your chemical space. Private registry auto-populates from searches and experiments.
Filter your compound library using ADMET predictions, structural properties, drug-likeness rules, and custom parameters—narrowing millions to the perfect candidates.
Comprehensive molecular characterization for drug discovery decisions
200+ Properties
300+ Properties
400+ Descriptors
50+ Rule Sets
100+ Properties
50+ Predictions
See how researchers use CIE to accelerate every stage of drug discovery
A pharmaceutical team discovers a promising compound in a competitor's patent. Using CIE, they:
A biotech startup needs to find novel inhibitors for a kinase target. Their workflow:
A research team has a hit compound with poor ADMET properties. They optimize it using CIE:
Starting from fragment screening hits, a team builds optimized leads:
Enterprise-grade infrastructure powering the world's largest chemical intelligence platform
Seamless data flow from discovery to documentation
Real-time access to ChEMBL bioactivity data, PubChem compound information, and literature references. Automatically enrich your compounds with experimental data, assay results, and known activities from millions of compounds.
Comprehensive patent landscape analysis using AI to identify prior art, assess patentability, and find freedom-to-operate opportunities. Search across global patent databases with structure-based and text-based queries for complete IP intelligence.
Transform your target molecule into actionable synthetic routes. Rasayan's AI analyzes millions of reactions to suggest practical, cost-effective syntheses with reagent recommendations, reaction conditions, and predicted yields—turning ideas into experiments.
Validate binding affinity and predict protein-ligand interactions with your target proteins. ProteinLab's advanced docking algorithms compute binding modes, interaction energies, and key residue contacts—helping you prioritize the best candidates for synthesis.
Generate novel molecules with desired properties using Janak's AI models. Design molecules similar to your leads but with improved ADMET profiles, synthesizability, or target binding—expanding your chemical space intelligently with AI-driven molecular generation.
Seamlessly transfer your compounds, synthetic routes, docking results, and generated molecules directly into ELN.bio. No manual redrawing, no data re-entry—just click and document. Your entire workflow syncs automatically with your electronic lab notebook.
All OCSR products work together seamlessly—sharing data across your entire workflow
Central Data Hub
1.3T Molecules
DatabaseRetrosynthesis AI
SynthesisGenerative AI
GenerationMolecular Docking
ValidationLab Notebook
DocumentationPrivate Database
StorageCompounds flow automatically between modules without manual re-entry or format conversion
Complete workflows in hours instead of weeks with integrated tools and automatic processing
All modules access the same compound registry—ensuring consistency and traceability
Join pharmaceutical companies and research institutions using OCSR's Chemical Intelligence Engine to accelerate discovery from hit identification to lead optimization—all in one platform.