ALOGPS is an online software tool that predicts the logP and aqueous solubility of compounds for drug design purposes, offering interactive, easy-to-use features.
The ALOGPS software is an excellent tool for drug design and environmental chemistry studies. It allows for interactive on-line prediction of logP and aqueous solubility of compounds.
One of the standout features of ALOGPS is that, in addition to the ALOGPS 2.1 logP and logW values, it also displays values calculated by various other programs. These include Pharma Algorithms LogP, LogS, and pKa, Actelion LogP & LogS, COSMOfrag logP, Molinspiration logP, KOWWIN logP, ALOGP, MLOGP, XLOGP2, and XLOGP3.
The requests for these calculations are sent to the corresponding servers and the results are displayed in the applet. This allows users to compare several programs with just one click. The developers are grateful to all the individuals who contributed their software to this project.
For those who do not have Java, ALOGPS offers a Non-Java Interface which allows users to view typical output without the need for installation.
In terms of accuracy, the ALOGPS 1-octanol/water calculation program was developed using 12,908 molecules from the PHYSPROP database and 75 E-state indices. 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.
The aqueous solubility calculation program was developed using 1,291 molecules and provides an improved aqueous solubility prediction compared to ALOGPS's previous analysis. The program has an rms=0.49 and s=0.38.
Overall, ALOGPS is a comprehensive software package for logP and aqueous solubility predictions. Its ability to compare multiple programs makes it a valuable tool for drug design and environmental chemistry studies.
One of the standout features of ALOGPS is that, in addition to the ALOGPS 2.1 logP and logW values, it also displays values calculated by various other programs. These include Pharma Algorithms LogP, LogS, and pKa, Actelion LogP & LogS, COSMOfrag logP, Molinspiration logP, KOWWIN logP, ALOGP, MLOGP, XLOGP2, and XLOGP3.
The requests for these calculations are sent to the corresponding servers and the results are displayed in the applet. This allows users to compare several programs with just one click. The developers are grateful to all the individuals who contributed their software to this project.
For those who do not have Java, ALOGPS offers a Non-Java Interface which allows users to view typical output without the need for installation.
In terms of accuracy, the ALOGPS 1-octanol/water calculation program was developed using 12,908 molecules from the PHYSPROP database and 75 E-state indices. 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.
The aqueous solubility calculation program was developed using 1,291 molecules and provides an improved aqueous solubility prediction compared to ALOGPS's previous analysis. The program has an rms=0.49 and s=0.38.
Overall, ALOGPS is a comprehensive software package for logP and aqueous solubility predictions. Its ability to compare multiple programs makes it a valuable tool for drug design and environmental chemistry studies.
What's New
Version 2.1: N/A