Prediction of properties from simulations: a re-examination with modern statistical methods
Mansson, R A; Frey, J G; Essex, J W; Welsh, Alan
We discuss models fit to data collected by Duffy and Jorgensen to predict solvation free energies and partition equilibria of drugs, organic molecules, aromatic heterocycles, and other molecules. These data were originally examined using linear regression, but here more recently developed statistical models are applied. The data set is complicated due to the presence of discrepant observations and also curvature in the response. In some cases it is possible to discard a small number of the...[Show more]
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