Table 1 Comparison of statistics for generated molecular data sets.
PropertyValid molecules
(%)
Mean
SAS
Mean molar
mass
Mean value of target
property
Match with ZINC15
database (%)
Match with ChEMBL
database (%)
TmBaseline953.1435.41814.71.5
Minimized313.1279.61374.61.6
Maximized533.4413.22002.40.9
Inhibition
of JAK2
Baseline953.1435.45.704.71.5
Minimized603.85481.84.892.51.0
Maximized453.7275.47.854.51.8
LogPBaseline953.1435.43.634.71.5
Range-
optimized
703.2369.72.585.81.8
Number of
benzene rings
Baseline953.1435.40.594.71.5
Maximized833.15496.02.415.51.6
Number of
substituents
Baseline953.1435.43.84.71.5
Maximized803.5471.77.933.10.7