Cover Picture: A BOILED‐Egg To Predict Gastrointestinal Absorption and Brain Penetration of Small Molecules (ChemMedChem 11/2016)
Antoine Daina, Vincent Zoete · ChemMedChem · 2016
The front cover picture shows how a computer can predict gastrointestinal absorption and brain access for small molecules. The pills illustrate the main objects of the method, namely therapeutically relevant compounds in the context of drug design, discovery, and development. The chemical structures falling from the open pill evoke the capacity to run the calculation on chemical libraries. The pleasant atmosphere and common laptop suggest the will to hide technical complexity and to foster the ease of usage and interpretation. To this end, we developed the Brain Or IntestinaL EstimateD permeation method (or BOILED-Egg) through highly parallelized Monte Carlo simulations. The model proposes an accurate and intuitive classification of small molecules based on lipophilicity and polarity. Simultaneous predictions for both brain and intestinal permeation are obtained from two physicochemical descriptors and efficiently translated into molecular design thanks to the speed, statistical robustness, conceptual simplicity, and clear graphical output. The BOILED-Egg can be applied in a variety of settings, from the filtering of chemical libraries at the early steps of medicinal chemistry projects, to the evaluation of drug candidates for development. More information can be found in the Communication by Antoine Daina and Vincent Zoete on page 1117 in Issue 11, 2016 (DOI: 10.1002/cmdc.201600182).