Biophores Example of a molecule containing the alert and main chemical group Statistical significancec Molecules containing alerts
no Structural alertª Chemical name/main chemical group CAS no. % total active inactive
6 cc(ccc)c 2,3',4,4',5-Pentachlorobiphenyl/biphenyls 31508-00-6 100 18 17 1
1 (Cl)ccccc Dichlofenthion/polychlorbiphenyls 97-17-6 99.8 35 26 9
15 c(O)cccc(O) 2,4-Dihydroxybenzophenone/benzophenones 131-56-6 99.6 8 8 0
2 c(Clccc)ccClb 2,2',3',4,4',5-Hexachlorobiphenyl/polychlorbiphenyls 35065-28-2 99.7 26 20 6
3 (Br)ccc O-(4-Bromo-2,5-dichlorophenyl) O-methyl phenylphosphonothioate/brominated diphenyl ether 21609-90-5 99.5 25 19 6
4 c1ccccc1b 2,3,3',4,4'-Pentachlorobiphenyl/brominated diphenyl ether, polychlorbiphenyls 32598-14-4 99.5 25 19 6
7 c(cc)cc 2,3',4,4'-Tetrachlorobiphenyl/biphenyls 32598-10-0 99.5 20 16 4
5 Ccc(C(=O)cc)ccb Chlorohydroxy benzophenone/benzophenones  85-19-8 98.8 23 17 6
8 Cc1ccccc1 4-(1,1,3,3-Tetramethylbutyl)phenol/methylbenzene 140-66-9 97.8 19 14 5
10 cc(OP(=S)O) Dichlofenthion/phosphorbenzene 97-17-6 96.7 18 13 5
11 (Cl)ccc(Cl) 2,4,6-Trichlorophenylhydrazine/chlorbenzene 5329-12-4 96.7 18 13 5
12 ccc(cc)c 7,12-Dimethylbenz(a)anthracene/ PAHs 57-97-6 95.8 15 11 4
13 cccc(O)c Amiodaron/no main chemical group, structure: oxygen linked to ring structure 1951-25-3 94.6 12 9 3
27 * Mevastatin 73573-88-3 87.5 3 3 0
*c(=o)occ2c(=c)ccc2CCc1cc(O)cc(=O)o1
26 ccc(c( C )) Mevastatin 73573-88-3 84.4 5 4 1
33 CC( C )C Simvastatin 79902-63-9 75.0 4 3 1
ªstructural alerts are described using SMILES notation for aliphatic and aromatic compounds according to the Daylight Theory Manual [59]. Notation: Lower case atoms
are aromatic.
( ): branch point. When the alert covers part of an aromatic structure, the attached part of the alert (aliphatic or aromatic) is enclosed in parenthesis.
btwo occurrences of the same biophore in the mentioned molecule.
c(1-p-value) x 100
Table 3: The most significant alerts (biophores) and the alerts in the active CVD drugs in the Case Ultra AR antagonism model.