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Lausanne, Switzerland, March 5 - 9, 2000.
LogP 2000 - The second LogP Symposium
Limitations of Fragmental Methods and ACD/LogP Training Feature
Alanas Petrauskas and Eduard Kolovanov
Analysis of 14 LogP calculation methods revealed that the most accurate calculations are obtained by fragmental methods with inter-fragmental (correction) factors. These methods have the following practical limitations:
- missing or incorrect fragmental increments,
- missing or incorrect correction factors,
- error accumulation over multiple factor summation,
- incorrectly drawn chemical structures.
Most of these limitations can be overcame by the Algorithm Training feature implemented in ACD/LogP software. It can also be used for identification of incorrect experimental data. Examples for all of above mentioned cases are given.
Download the poster as 52K PDF file
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