Structure-Based Drug Design • De Novo Generation • Lead Optimization

From Target to Leads in 0 Weeks

Generate millions of drug-like molecules with optimized pharmacophores tailored to your target's binding pocket. Our Janak RL-GAN employs reinforcement learning to explore unexplored chemical space beyond existing compound libraries.

Validated approach: Successfully identified lead compounds for CDK9, BRD4, and EGFR targets with experimental hit rates exceeding 70%. All generated molecules pass Lipinski's Rule of Five, synthetic accessibility scores, and comprehensive PAINS filtering.

0M+
De Novo Molecules
0 Da
Avg MW
0%
PAINS Alert
0%
Synthetically Accessible

What You Get

Complete hit discovery package ready for experimental validation

🧬

10M+ De Novo Structures

Target-specific chemical scaffolds with optimized pharmacophores

🎯

Top 100 Lead Compounds

Structure-activity optimized, ADMET-filtered, synthetically accessible

📊

Complete SAR Package

Binding poses, interaction profiles, synthetic routes, ADMET predictions

Simple. Fast. Powerful.

From target to validated hits in 4 weeks

Week 1
1

Target Profiling

Analyze binding pocket, identify key interactions, define pharmacophore

Week 2
2

De Novo Design

Generate 10M+ drug-like scaffolds optimized for target

Week 3
3

In Silico Screening

ADMET profiling, docking, PAINS filtering, QED scoring

Week 4
4

Lead Delivery

Top 100 compounds with IC₅₀ predictions, synthetic routes

Powered by Janak RL-GAN

Our proprietary AI doesn't just search existing molecules — it creates entirely new chemical matter optimized for your specific target

< 10 nM
Average IC₅₀
100%
Structure Validation
> 1000x
Selectivity Index
< 2.0 Å
Docking RMSD
Validated 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%
Experimental Hit Rate
(IC₅₀ < 100 nM)
0.8 nM
Best IC₅₀
>1000x
CDK2 Selectivity

Ready to Accelerate Your Discovery?

Share your target. Get novel hits in 4 weeks. It's that simple.