ALOGPS 2.1
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ALOGPS 2.1 Ranking & Summary
File size:
- MB
Platform:
Mac OS X
License:
Demo
Price:
Downloads:
1359
Date added:
2006-02-13
Publisher:
Virtual Computational Chemistry Laboratory
ALOGPS 2.1 description
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].
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].
ALOGPS 2.1 Screenshot
ALOGPS 2.1 Keywords
ALOGPS
Aqueous solubility
ALOGPS 2.1
solubility
aqueous
prediction
LogP
compounds
2.1
ALOGPS 2.1
Math & Science
Education
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ALOGPS 2.1 Copyright
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