Official Project Description
A key challenge in computational drug discovery is developing and testing methods to predict experimental partition coefficients for the relative solubility of organic molecules in aquoeus vs/ non-polar media.
The logarithm of the partition coeffient, logP, is an important predictor of lipophilicity, which dictates the bioavailability of drugs.
These CPU projects are expanded-ensemble (EE) simulations designed to predict water/toluene partition coefficients of small-molecule drugs as part of the recent SAMPL9 logP challenge.