Dear all,
I just become aware that TPSA could be computed taking in account only N
and O, or N/O/P/S. I always thought that the polar surface takes all polar
atoms in account...
I think that OpenBabel takes all atoms in account, but it seems that
"correlation of TPSA with various ADME properties is better if only
contributions from oxygen and nitrogen are used".
http://sourceforge.net/tracker/?func=detail&aid=3015574&group_id=160139&atid=814650
Journal of Medicinal Chemistry, 2010, Vol. 53, No. 13, p4830, "Cheminformatic
Tools for Medicinal Chemists <http://pubs.acs.org/doi/abs/10.1021/jm100164z>",
Muchmore et al.
Does OpenBabel have an option for outputing PSA for N/O only?
If you have any other references for TPSA and ADME properties correlations,
I'll be glad to hear about them.
Regards,
Pascal
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