Macrocycles
Large ring-shaped molecules that reach targets small molecules cannot, and the rules for making them behave like drugs.
What is a macrocycle?
A macrocycle is a molecule containing a ring of twelve or more atoms; in drug discovery, macrocycles can bind large, flat protein surfaces that small molecules struggle to reach.
What is “beyond rule of five” chemical space?
Beyond rule of five (bRo5) describes orally active compounds that break Lipinski's guidelines — usually heavier than 500 Da — a region where many macrocycles sit.
What is membrane permeability?
Membrane permeability is how readily a molecule crosses a cell membrane; assays such as PAMPA and Caco-2 measure it, and it is often the deciding property for macrocycles.
Put it into practice
Screen, dock and order compounds in one place
Pyxis Discovery combines macrocycle and small-molecule libraries with similarity search, docking and structure prediction in the browser.