Drug Discovery Simulator

Bringing a single new medication to market means screening a huge pool of candidate molecules against a biological target, then narrowing that pool down through lead optimization and clinical testing. This simulator visualizes the earliest, highest-throughput stage of that funnel: a population of candidate molecules orbits a target protein's binding pocket, each carrying its own randomly-drawn binding free energy (ΔG). Molecules whose ΔG beats your chosen cutoff snap into tight "bound" orbits near the pocket; the rest drift in loose orbits as rejects. Run optimization rounds to shift the whole pool toward stronger binders, exactly as medicinal chemists do when they iterate on a lead compound, and watch the hit rate and best affinity found respond in real time.