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.
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.
Molecular weight slider, LogP slider, hydrogen bond donor slider, hydrogen bond acceptor slider, violation counter, play/pause, rebuild library
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.
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.
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.
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.
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.