Molecular Docking & Virtual Screening Lab
Powered by AutoDock Vina 1.2.5 & DruGUI on dedicated cloud nodes. Designed for students, bioinformaticians, and pharmaceutical researchers to compute high-affinity ligand poses and safety profiles in seconds.
Configuration PanelEngine 1 Online
Interactive 3D Stage Ready
Select a preset or upload structures, then click Launch Docking Simulation.
Understanding Molecular Docking & Virtual Screening
Essential principles of biophysical scoring and computational drug discovery.
How AutoDock Vina Scores Binding
AutoDock Vina calculates free binding energy (ΔG in kcal/mol) by evaluating intermolecular steric clashes, hydrogen bonds, hydrophobic interactions, and torsional penalty terms for flexible bonds. Scores below -8.0 kcal/mol typically indicate nanomolar to micromolar binding potential.
Why PAINS Filters Matter
Over 80% of virtual screening false positives are Pan-Assay Interference Compounds (PAINS). These molecules react promiscuously with assay proteins or aggregate colloidally. DruGUI checks all 480 PAINS structural alerts to ensure your hits are genuine biochemical binders.
Synthetic Accessibility (SA Score)
A high docking score is useless if a compound cannot be synthesized in a wet lab. The Ertl SA score ranges from 1 (easy to synthesize) to 10 (extremely difficult). DruGUI ranks hits by balancing docking affinity with synthetic practicality.