Table 1 Target molecules of the selected benchmarks and their corresponding complexity-equivalent target molecules used in this case study

L1

# heavy atoms: 17

# aliphatic rings: 0

# aromatic rings: 1

cardinality: 33

# fingerprints: 45

Albuterol

T8

(CHEMBL460262)

T9

(CHEMBL1159712)

L2

# heavy atoms: 26

# aliphatic rings: 0

# aromatic rings: 3

cardinality: 41

# fingerprints: 71

Celecoxib

T13

(CHEMBL1566732)

T32

(CHEMBL461573)

L3

# heavy atoms: 30

# aliphatic rings: 2

# aromatic rings: 2

cardinality: 51

# fingerprints: 85

Thiothixene

T15

(CHEMBL1352527)

T14

(CHEMBL1259158)

L4

# heavy atoms: 30

# aliphatic rings: 2

# aromatic rings: 2

cardinality: 53

# fingerprints: 87

Aripiprazole

T19

(CHEMBL370628)

T20

(CHEMBL554907)

L5

# heavy atoms: 31

# aliphatic rings: 2

# aromatic rings: 2

cardinality: 54

# fingerprints: 86

Troglitazone

T45

(CHEMBL2098358)

T44

(CHEMBL1529981)