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drug-logS (prediction model of solubility) drug-logS is a sobulity prediction model solely based on simple atom contribution. This version is different from the old one reported in reference [1] (the old version was adopted by MOE). The atom types used in the old version was re-optimized using the database reported in reference [2]. The number of atom types used in the new model was 64, rather than 76 in the old model. Using the new model, the prediction of the 1290 molecules used in reference [1] can be improved obvioiusly, as indicated by a standard deviation (s) of 0.39 and an unsigned mean error (UME) of 0.46. In the new model, two correction factors (Hydrophobic Carbon and square of molecular weight) were also employed. It should be noted that the difinition of Hydrophobic Carbo is a little different (see user guide). Download: HlogS.tar.Z (the user guide) Operation system: Linux Reference [1]. Tingjun Hou, Ke Xia, Wei Zhang, Xiaojie Xu, ADME evaluation in drug discovery. 4. Prediction of aqueous solubility based on atom contribution approach, Journal of Chemical Information and Computer Sciences, 2004, 44, 266-275. [html] [PDF] |
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