ALOGPS 2.1

ALOGPS provides interactive on-line prediction of logP and aqueous solubility of compounds.

• 1-octanol/water calculation: Program was developed with 12908 molecules from the PHYSPROP database using 75 E-state indicies. 64 neural networks were trained using 50% of molecules selected by chance from the whole set. The logP prediction accuracy is root mean squared error rms=0.35 and standard mean error s=0.26 [1,2].
• Aqueous solubility calculation: Program was developed using 1291 molecules and provided improved aqueous solubility prediction (rms=0.49, s=0.38) compared to our previous analysis [3].