Fig. 10. Top-scoring syntheses of trans whisky lactone proposed by Chematica without and with the application of diversity penalties. (a) Without any diversity penalties, all pathways use the same method to install the C3 stereocenter (red frames). (b) When P = 10 000 penalties are imposed, all three top-scoring plans are substantially different and rely on different methodologies. For further details including reaction conditions suggested by Chematica, see the ESI, Section S8.† .
