In this study, the SAS map and SALI value are used to visualize
the structure–activity landscape and identify activity cliffs
(AC)s. In this study, Activity Landscape Plotter V.1, a webserver
to generate SAS maps, is used.17 (link) The threshold
of structure and activity similarity are set to 0.9 and 2, respectively,
which indicates that the activity cliff quadrant is defined as X > 0.9 and Y > 2. And the molecular
fingerprints
used for generating the SAS map consist of ECFP4, PubChem, and MACCS.
Each set of fingerprints can generate the corresponding SAS maps and
ACs, and the overlapping ACs are defined as consensus ACs.
the structure–activity landscape and identify activity cliffs
(AC)s. In this study, Activity Landscape Plotter V.1, a webserver
to generate SAS maps, is used.17 (link) The threshold
of structure and activity similarity are set to 0.9 and 2, respectively,
which indicates that the activity cliff quadrant is defined as X > 0.9 and Y > 2. And the molecular
fingerprints
used for generating the SAS map consist of ECFP4, PubChem, and MACCS.
Each set of fingerprints can generate the corresponding SAS maps and
ACs, and the overlapping ACs are defined as consensus ACs.
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