The future of R&D moves faster.
Published Research
How the Rasayan Team Discovered Novel Dual COX-2/mPGES-1 Inhibitors Against Inflammatory Disease in 3 Weeks
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Building Blocks
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Screening Parameters
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Synthetically Accessible
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Faster Discovery
Your Discovery Advantage
Complete hit discovery package ready for experimental validation
AI-Powered Virtual Screening
- Comprehensive high-throughput screening across 20M accessible building blocks
- 1.3 trillion enumerated compounds from validated synthetic routes and reaction pathways
- Structure-based docking with pharmacophore-guided filtering
Hit Optimization
- Identify and rank the most promising candidates for lead identification
- Multi-parameter optimization balancing potency, selectivity, and drug-likeness
- Scaffold hopping to explore diverse chemotypes around validated hits
DMTA Cycle & Safety Profiling
- Iterative rescreening against off-target and toxicity protein panels
- Comprehensive toxicity profiling including hERG, CYP450, and genotoxicity prediction
- Metabolite and impurity structure prediction with liability flagging
The Largest Chemical Space, The Shortest Timeline.
Sample Case Study
CDK9 Kinase Inhibitor Campaign
Target ProteinCDK9 (PDB: 4BCF)
Binding Site Volume482 ų
Generated Scaffolds12.5M molecules
After PAINS Filter8.3M molecules
Docking Score Cutoff< -9.5 kcal/mol
Lead Compounds127 selected
Synthesized87 compounds
IC₅₀ < 100 nM64 compounds
IC₅₀ < 10 nM12 compounds
Best IC₅₀0.8 nM
* Biochemical assay performed at 1mM ATP concentration
73.6%
Hit Rate
0.8 nM
Best IC₅₀
>1000x
Selectivity
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