Dear colleagues, I was quite happy when I found out that it is possible to use KNIME for the calculation of ADME properties such as logP and TPSA. However, when I compared the results with reference data (PSA from Sybyl calculations, logP from TSAR) there seems to be errors in CDK or KNIME or the CDK implementation in KNIME. Especially, logPs are calculated in a range from 15 to 45 but should be about 3. There are also sometimes differences of greater than 50 % between TPSA and Sybyl PSA data. What are the reasons for this?
Thank you very much in advance Christian ____________________________ Dr. Christian Grunwald elbion GmbH Meissner Str. 191 01445 Radebeul Germany Phone: +49-351-4043 1552 Fax: +49-351-4043 5552 [EMAIL PROTECTED] www.elbion.com _____________________________ ------------------------------------------------------------------------- This SF.Net email is sponsored by the Moblin Your Move Developer's challenge Build the coolest Linux based applications with Moblin SDK & win great prizes Grand prize is a trip for two to an Open Source event anywhere in the world http://moblin-contest.org/redirect.php?banner_id=100&url=/ _______________________________________________ Cdk-user mailing list [email protected] https://lists.sourceforge.net/lists/listinfo/cdk-user
