University of Tuebingen Lehrstuhl Kognitive Systeme, Prof Dr. Zell
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Fingerprints

Pharmacophore fingerprint

Pharmacophore fingerprint [gxsb00].

Table 5-2. Pharmacophore fingerprint definition

Bit positionSet when
1Fraction of rotatable bonds > 0.0
2Fraction of rotatable bonds > 0.1
3Fraction of rotatable bonds > 0.2
4Fraction of rotatable bonds > 0.3
5Fraction of rotatable bonds > 0.4
6Aromatic bonds in molecule > 2
7Aromatic bonds in molecule > 8
8Aromatic bonds in molecule > 16
9Aromatic bonds in molecule > 20
10Aromatic bonds in molecule > 26
11Aromatic bonds in molecule > 32
12Aromatic bonds in molecule > 38
13Molecule contains a heterocycle
14Molecule contains an aromatic hydroxy group
15Molecule contains an aliphatic hydroxy group
16Molecule contains an aliphatic secondary amine
17Molecule contains an aliphatic tertiary amine
18Molecule contains a phenyl ring
19Molecule contains a ring containing nitrogen
20Molecule contains a -SO2 group
21Molecule contains a -SO
22Molecule contains an ester
23Molecule contains an amide
24Molecule contains a 5-membered non-aromatic ring
25Molecule contains a 5-membered aromatic ring
26Molecule contains a 9-membered or larger (fused) ring
27Molecule contains a fused ring system
28Molecule contains a fused aromatic ring system
29Molecule contains a -OSO group
30Molecule contains a halogen atom
31Molecule contains a nitrogen atom attached to alpha-carbon of aromatic system
32Molecule contains a -NO2 group
33Molecule contains rings separated by 2-3 non-ring atoms
34Molecule contains rings separated by 4-5 non-ring atoms
35Molecule contains a NN group
36Molecule contains a carbon atom attached to 3 carbons and a hetero atom
37Molecule contains an oxygen atom separated by 2 atoms
38Molecule contains a methyl group attached to hetero atom
39Molecule contains a double bond
40Molecule contains a non-H atom linked to 3 heteroatoms
41Molecule contains a quaternary atom
42Molecule contains 2 methylenes separated by 2 atoms
43Molecule contains a non-ring oxygen atom attached to aromatic system
44Molecule contains 2 non-C,H atoms separated by 2 atoms
45Number of hydrogen bond acceptors >= 1
46Number of hydrogen bond acceptors >= 2
47Number of hydrogen bond acceptors >= 3
48Number of hydrogen bond acceptors >= 4
49Number of hydrogen bond acceptors >= 5
50Number of hydrogen bond acceptors >= 6
51Number of hydrogen bond acceptors >= 7
52Number of hydrogen bond acceptors >= 8
53Number of hydrogen bond acceptors >= 9
54Number of hydrogen bond acceptors >= 10


Last changes: 08.12.2010, 16:50 CET (UTC/GMT +1 hour) wegner.
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