Protein Modeling.
Molecular Docking.
Structure to Drug Lead.
AlphaFold3 & Rosetta structure prediction, virtual screening, MD simulations, ADMET profiling, and full CADD pipelines — for pharma R&D, biotech startups, AYUSH validation, and academic research. From $500/target.
Starting
Time
Integrated
Protection
From Sequence to Drug Candidate
Each step in the CADD pipeline, handled by our team. Pick individual services or commission the full pipeline.
Target Identification
Protein target selection from literature, genomics, or client specification
Structure Prediction
AlphaFold3 / Rosetta / homology modeling + validation (Ramachandran, MolProbity)
Molecular Docking
Virtual screening of ligand libraries, binding affinity scoring, pose analysis
MD Simulation
Stability validation, RMSD/RMSF, binding free energy (MM-GBSA/PBSA), trajectory analysis
ADMET & Reporting
Drug-likeness, toxicity prediction, Lipinski's rules, lead compound ranking + full report
Six Core Services
Commission individually or as a full CADD campaign. Every deliverable PhD-reviewed.
Protein Structure Prediction
3D structure from sequence using AI and physics-based methods. AlphaFold3 for monomers and complexes, RoseTTAFold for multi-chain, traditional homology modeling when templates exist. Every model validated with Ramachandran, MolProbity, and ProSA-web.
Molecular Docking & Virtual Screening
Dock your compounds against target proteins. From single-target docking to high-throughput virtual screening of thousands of ligands. Active site identification, grid preparation, flexible/rigid docking, binding mode analysis, and interaction visualization.
Molecular Dynamics Simulation
Validate docking results and study protein-ligand stability over time. 50–500 ns simulations using GROMACS or NAMD. RMSD, RMSF, radius of gyration, hydrogen bond analysis, binding free energy calculations (MM-GBSA / MM-PBSA).
ADMET & Drug-Likeness Prediction
Absorption, Distribution, Metabolism, Excretion, and Toxicity profiling for your compound library. Lipinski's Rule of Five, Veber's rules, BBB permeability, CYP inhibition, hERG toxicity, AMES mutagenicity — all computationally predicted and report-ready.
Network Pharmacology
Multi-target mechanism analysis for herbal formulations and complex drugs. Compound-target-pathway networks, PPI networks, hub gene identification, GO/KEGG enrichment. Perfect for AYUSH regulatory submissions and traditional medicine validation publications.
End-to-End CADD Campaign
The complete computational drug discovery pipeline in one engagement: target identification → structure prediction → library preparation → docking → MD validation → ADMET → lead compound report. For pharma R&D and funded biotech companies.
Who Uses This Service
Four distinct buyer segments — each with tailored deliverables.
Pharma R&D
Outsourced CADD campaigns for drug pipeline targets. Virtual screening of proprietary compound libraries. NDA-protected, milestone-based delivery.
Biotech Startups
Structure prediction and docking for pitch deck data packages. Validate target-compound interactions before wet lab investment. Fast, affordable, investor-ready.
AYUSH / Herbal Pharma
Molecular docking of phytochemicals, network pharmacology, ADMET profiling for regulatory submissions. Publication-ready figures for evidence-based validation.
Academic Researchers
Structure prediction, docking, MD simulation for PhD thesis or journal publication. Methods section included. Academic pricing available.
Clear, Competitive Pricing
All prices in USD. AYUSH pricing also available in INR. Custom quotes for multi-target campaigns.
| Service | Starting At | Typical Range | Turnaround | Input Required |
|---|---|---|---|---|
| Protein Structure Prediction | $500 | $500–$1,500 | 3–5 days | Amino acid sequence (FASTA) |
| Homology Modeling + Validation | $500 | $500–$1,200 | 3–5 days | Sequence + template PDB (optional) |
| Molecular Docking (single target) | $1,000 | $1,000–$2,000 | 5–7 days | PDB + ligand structures (SDF/MOL2) |
| Virtual Screening (library) | $2,000 | $2,000–$5,000 | 7–14 days | PDB + compound library (SMILES/SDF) |
| MD Simulation (100 ns) | $2,000 | $2,000–$5,000 | 7–14 days | PDB complex or docking output |
| ADMET Profiling | $500 | $500–$1,500 | 3–5 days | Compound list (SMILES) |
| Network Pharmacology | $2,000 | $2,000–$8,000 | 5–10 days | Compound names or SMILES + disease |
| Full CADD Campaign | $10,000 | $10K–$50K | 4–8 weeks | Target + compound library |
Common Questions
I only have a protein sequence — can you still do docking?
Can you dock herbal/phytochemical compounds for AYUSH submissions?
How long does an MD simulation take?
What if I have thousands of compounds to screen?
Do you use commercial software (Schrödinger, MOE)?
Will my compound structures and targets be kept confidential?
Describe Your Target.
We'll Design the Campaign.
Free consultation — we assess feasibility, recommend the right approach, and deliver a clear proposal within 24 hours.
Response Time
Within 24 hours
🌿 AYUSH / Herbal Drug Companies
Looking for computational validation of your Ayurvedic, Unani, or Siddha formulations? We specialize in molecular docking and network pharmacology for traditional medicines. INR pricing available. Email us directly →
Request Docking / Modeling Quote
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