PP Forum,

Do SciTegic fingerprints e.g., ECFP_6, encode for stereochemistry?

If so, does anyone have experience using the FPs in activity models
where the data set contains molecules with different stereochemistry
and different activities?

There are some cases where a change at one stereocenter causes a very
large difference in activity e.g., d- vs. l-LSD activity against some
5-HT receptors. Does someone have experience where this type of fingerprints (if stereochemistry is included) can properly discern
this difference? Or, is stereochemistry "problematic" for 2D FP-based
activity prediction?

Regards,
Jim Metz
Abbott Laboratories
James.Metz@Abbott.com