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Drug–Receptor Binding Pocket Simulator

Interactive 3D molecular docking simulator: tune a ligand's size, charge and flexibility against a protein binding pocket (with a mutable key residue) and watch a real Lennard-Jones + Coulomb scoring function predict binding affinity, steric fit and off-target risk.

Medicine & Biophysics2DModerate60 FPS📱 Mobile-adapted

Drug discovery hinges on how well a small-molecule ligand complements a protein's binding pocket — its shape, size and charge distribution. This simulator builds a real 3D receptor pocket out of charged residues and a ligand out of atoms with adjustable size and net charge, then scores every candidate pose with an actual Lennard-Jones steric potential plus a Coulomb electrostatic term computed from live 3D distances. Mutate the pocket's key residue to see how a single amino-acid change (exactly what happens in real target proteins) can flip a strong binder into a poor one, switch between rigid and induced-fit binding modes, and watch a decoy-pocket comparison estimate off-target risk — a concrete, hands-on model of how protein structure and chemical interactions drive both a drug's effectiveness and its side effects.

⚙ Under the hood

This simulation allows users to explore the complex process of drug discovery using molecular modeling techniques. By manipulating variables like protein structure and chemical interactions, players can observe how these factors influence a drug's effectiveness and potential side effects.

Drug DiscoveryMolecularModeling

2D · HTML5 Canvas 2D · 60 FPS target · runs fully client-side, no install