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💊 Lipinski's Rule of Five: Screening Drug Candidates by Molecular Properties

Explore Lipinski's Rule of Five, the classic 1997 heuristic that uses four simple molecular property thresholds to quickly flag whether a compound is likely to be an orally bioavailable drug.

Chemistry & Materials3DModerate60 FPS

The simulation plots candidate molecules by their four Lipinski properties, molecular weight, LogP, hydrogen bond donors, and hydrogen bond acceptors, showing in real time how many of the four thresholds each molecule violates and how that count relates to its predicted oral absorption.

🔬 What It Demonstrates

🎮 How to Use

Adjust the sliders for molecular weight, LogP, hydrogen bond donor count, and hydrogen bond acceptor count to reshape a candidate molecule, watch the violation counter update live, and press play to see a randomly generated library of molecules sorted into likely-absorbed and likely-problematic groups.

💡 Did You Know?

Christopher Lipinski derived the Rule of Five in 1997 from a dataset of roughly 2,300 drugs that had reached at least Phase II clinical trials, and his original paper has since become one of the most cited papers in all of pharmaceutical chemistry.

⚙ Under the hood

Watch a library of candidate molecules get screened against the four classic oral-bioavailability thresholds, passing or failing in real time.

lipinski rule of fivedrug-likenessmolecular propertiespharmaceutical chemistryoral bioavailabilitychemistry

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