Optimising compound absorption through cell membranes is often an issue in drug discovery. A major improvement can be breakthrough moment in drug discovery. Absorption was known to correlate with Polar Surface Area (PSA), a calculated value estimating the amount of the surface of the molecule that is not hydrophobic. Too high a PSA and absorption through a non-polar membrane is harder as a design principle. The challenge was calculating these quickly to meet the demands of modern drug discovery. The method described by Ertl, Rohde and Selzer yields a Topological Polar Surface Area calculation, which today we take for granted as a key descriptor of molecules.
“Fast Calculation of Molecular Polar Surface Area as a Sum of Fragment-Based Contributions and Its Application to the Prediction of Drug Transport Properties”: Ertl, Rohde, Selzer
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