Your Virtual Computational Lab

Hypotheses Aren't Enough.
You Need Computational Evidence.

From expert training that hands you the toolkit of a drug designer, to professional services that deliver publication-ready results. We turn ideas into defensible scientific proof.

Professional Services

Our Core Computational Services

We act as your virtual computational lab. We handle the heavy computational side so you can focus on the biology, the chemistry, and the breakthrough.

1. Molecular Docking

The Perfect Fit.

Predict ligand–protein binding poses, identify top hits, and visualize interactions with publication-ready figures.

2. Molecular Dynamics (MD)

Biology in Motion.

Move beyond static models. Simulate protein–ligand behavior over time to reveal stability, fluctuations, and key interactions.

3. MD Trajectory Analysis

Insight Beyond Simulation.

We analyze RMSD, RMSF, hydrogen bonding, cluster analysis, and more with clear interpretation.

4. Free Energy (MM-PBSA)

The Strength of Binding.

Accurate free energy estimations (MM-PBSA / MM-GBSA) to go far beyond simple docking scores.

5. ADMET Predictions

From Bench to Body.

Forecast pharmacokinetic and toxicity profiles early before synthesis to ensure safety and efficacy.

6. DFT Quantum Calculations

The Electronic Truth.

Quantum-level calculations for HOMO/LUMO, molecular orbitals, reactivity, and charge distribution.

Why Researchers Work With Designetics?

Expert computational chemists
Fast turnaround time
Publication-ready plots
Collaboration options
Training & Education

The Designetics Curriculum

The difference between a standard researcher and a drug designer is the toolkit they control. We hand you the software, skills, and workflows.

01

CADD & Molecular Docking Workshop

The Foundation.

Learn how small molecules interact with their targets. We cover ligand prep, receptor prep, grid setup, docking execution, scoring, and pose analysis.

02

MD Simulation & Analysis

Bring Biology to Life.

Molecules move — and so does biology. Simulate protein–ligand dynamics, understand stability, flexibility, and key interactions.

03

Advanced MD Simulation

For Researchers Who Want More.

Master trajectory analysis, advanced H-bond metrics, cluster analysis, MM-PBSA, and convergence issues.

04

ADMET Analysis & DFT Calculations

The Reality Check.

A drug must be safe, stable, and effective. Learn ADMET prediction, toxicity profiling, and Quantum Mechanical calculations (DFT) for electronic properties.

Why Train with Designetics?

Hands-on software training (not just theory)
Real case studies and workflows
Support from concept → publication-ready data
Tools used by real pharmaceutical researchers

Which skill is missing from your research?

Ready to power your research?

Whether you need a full analysis service or want to join our next workshop, we are ready to help.

Send us a direct message