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In Silico Prediction of Aqueous Solubility Using Simple QSPR Models : The Importance of Phenol and Phenol-like Moieties
Ali, Jogoth; Camilleri, Patrick; Brown, Marc; Hutt, Andrew John; Kirton, Stewart Brian (2012-10-28)Recently the authors published a robust QSPR model of aqueous solubility which exploited the computationally derived molecular descriptor topographical polar surface area (TPSA) alongside experimentally determined melting ...