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PrologP


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The program provides an indispensable instrument for predicting logP values before synthesis. This can be found in diversity calculations for combinatorial chemistry, in QSAR, and in situations when the compound displays a logP value which is too low or too high. It is also useful if the compound decomposes during measurement, or when the compound is toxic.

CompuDrug's PrologP calculates the accurate logP values (negative logarithms of the n-octanol/water partition coefficient) for organic compounds, in most cases, within an error range that is not significantly higher than the measurement error of the actual logP value. Three calculation algorithms can perform calculations. Two of them are linear models: one is based on the Rekker fragmental method, the other on the Ghose-Crippen atomic method, while the third one is a neural network model. A further option of the program combines the optimum results obtained by the different models.

Predicts the logP value
Combines linear and neural network methods
Exporting results to any spreadsheet editor (in TAB delimited text file format)


Link: http://www.compudrug.com/


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