Hi,

A couple of people have recently asked me about the SAscore method, published by Peter Ertl and Ansgar Shuffenhauer (DOI:10.1186/1758-2946-1-8; J.Chem.Inf.).

Here's two protocols

1. The first protocol generates fragmentscores from a set of compounds.  You will need to read the sticky notes in the protocol to configure it
2. The second protocol is pre-configured with fragmentscores derived from a copy of the ChEMBL data set.  It calculates SAscore for 40 test set compounds reported by Ertl, along with comparative charts and statistics results on the performance of the Ertl method, versus my implementation.

Note:  These protocols were written on Pipeline Pilot 8.5 CU3.  No testing has been performed on any previous release of Pipeline Pilot or AEP.  These are offered 'as-is'.

Credit and acknowledgements to Willem van Hoorn (for vital and critical input while developing the protocol) and of course, to Peter Ertl and Ansgar Schuffenhauer for pioneering this elegant approach to estimate synthetic accessibility.

Cheers,

A.