LogP Prediction

Greetings,





I'm currently using MarvinView, version 5.0.1. I would like to better understand the LogP prediction, specifically regarding "LogP of nonionic species" and "LogD at pI."





Also, what kind of differences in LogP prediction would be observed if comparing two different versions 4.1.13 and 5.0.1?





Thanks.

Hi,

Quote:

I would like to better understand the LogP prediction, specifically regarding "LogP of nonionic species" and "LogD at pI."

I have attached some slides about the logP calculation.





"LogD at pI." this approximation applied only for zwitterionic compounds.

Quote:

what kind of differences in LogP prediction would be observed if comparing two different versions 4.1.13 and 5.0.1?

Certain logP fragment values were improved.


We made some attempt to include the tautomerization in the logP calculation.








Jozsi

Hello!

I recently downloaded Marvin 5.3.

I would like to know more about the differences of methods in logP prediction and which of these is the most accurate?

Thank you very much and more power!

~Fatima

Hi,

 

The "help of calculations" is included  at this site.

http://www.chemaxon.com/marvin/help/calculations/calculator-plugins.html

 

The "logP help" given at this site.

http://www.chemaxon.com/marvin/help/calculations/partitioning.html

 

The default logP model is the "weigthed" model. Probably this the "best".

 

Jozsi