Home▸AI & Machine Learning▸AI Drug Design: Molecular Generation, Docking & ADMET Pipeline

🧬 AI Drug Design: Molecular Generation, Docking & ADMET Pipeline

Watch a generative RL model (REINVENT-style) evolve candidate ligand molecules against a binding pocket: docking-score scoring, ADMET filtering and generation-by-generation selection, all in 3D.

AI & Machine Learning3DModerate60 FPS

Details

CategoryAI & Machine Learning

RenderingThree.js · WebGL

DifficultyModerate

Target FPS60

ControlsMutation rate slider (5-80%) sets how much substituents/position mutate each generation; Population size slider (8-30 candidates); Pocket tightness slider (loose/medium/tight) changes the ideal docking distance; Elite fraction slider (10-60%) sets how much of the population survives each generation; Next generation steps manually; Pause/Reset.

Three.jsdrug discoverymolecular generationdockingADMETgenetic algorithmInstancedMesh

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⚙ Under the hood

Watch a REINVENT-style generative RL model evolve candidate ligand molecules against a binding pocket over generations: docking-score scoring, ADMET filtering and elitist selection, all visualized in 3D.

Three.jsdrug discoverymolecular generationdockingADMETgenetic algorithmInstancedMesh

3D · Three.js / WebGL renderer · 60 FPS target · runs fully client-side, no install