In Silico Drug Discovery

Your Target. Our Pipeline.
A Million Possibilities.

Full-scale computational drug discovery — from compound library curation through molecular dynamics validation. Accessible to every researcher, at every institution.

1 Million
Molecules docked and screened
500 ns
MD simulation of top hits
41
ADMET properties screened
PLIP
Pharmacophoric filtering
4
Pipeline stages
6
Campaign deliverables
Computational Pipeline

Four Stages. Zero Guesswork.

Provide your target protein and known binding site. We handle everything from library assembly to validated candidate delivery.

01

Library Curation

Up to 1 million compounds prepared from curated databases, filtered through custom property filters and converted to docking-ready formats.
02

Molecular Docking

GPU-accelerated rigid and flexible receptor docking with inline Protein-Ligand Interaction Profiler (PLIP) filtering to identify pharmacologically relevant hits.
03

ADMET Profiling

Comprehensive absorption, distribution, metabolism, excretion, and toxicity screening including BBB permeability, P-gp substrate prediction, hERG liability, and CYP interactions.
04

Molecular Dynamics Simulations

All-atom molecular dynamics validation up to 500 ns for top candidates using GROMACS with CHARMM force fields. Assess binding stability, RMSD, interaction persistence, and more.
S1
S2
S3
S4
What You Receive

Campaign Deliverables

Every campaign concludes with a comprehensive data package — from raw scores to publication-ready figures.

✓
Ranked binding affinity scores for top N candidates
✓
Full PLIP interaction profiles per hit compound
✓
Complete ADMET/toxicity panel for all passing compounds
✓
Molecular dynamics trajectories and stability analysis
✓
Publication-ready structural visualizations
✓
Summary report with methodology and reproducibility data
Built For Researchers

World-class computational resources shouldn't require a world-class budget.

Get the same GPU-accelerated docking and MD capabilities used at top-tier research institutions without the overhead.

Get Started

Ready to Launch a Campaign?

Tell us about your target and we'll scope your project. Most campaigns deliver results within 2–4 weeks.

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