381
12 Consensus Drug Design Using IT Microcosm
Different types of elementary descriptors have different physicochemical meanings. Thus, an SD shows the local geometric, electron and lipophilic characteristics,
an LD indicates the integral geometric characteristics, and a BD shows the integral
electron characteristics.
Table 12.1 Structural descriptors in the QL language
ID SD
ID
SD
ID
SD
ID
SD
ID
SD
Nitrogen
35
–P<
69
–B<
Arsenic
132
>Se=
1
–NH2 36
–P=
70
–B=
99
–AsH2 133
=>Se=
2
>NH
37
–PH2= 71
>B′<
100
>AsH
134
–Se+<
3
=NH
38
>PH< 11072 >B+
101
–As<
135
–Se′
4
–N<
39
>PH= Silicon
102
–As=
136
Se+n
5
–N=
40
–>P<
72
–SiH3
103
–>As< Tellurium
6
#N
41
–>P=
73
>SiH2 104
–>As= 137
–TeH
7
–=N= 42
–=P=
74
–SiH< 105
>As+< 138
>Te
8
–NH3+ 43
–PH3+ 75
>Si<
106
>As′
139
=Te
9
>NH2+ 44
>PH2+ 76
>Si=
107
>>As′< 141
>Te<
10
=NH2+ 45
–PH+< 77
Si′n
Antimony
142
>Te=
11
–NH+< 46
–PH+= Germanium
108
–SbH2 143
=>Te=
12
–NH+= 47
>P+<
78
–GeH3 109
>SbH
144
–Te+<
13
>N+< 48
>P+=
79
>GeH2 110
–Sb<
145
–Te′
14
>N+= 49
>P′
80
–GeH< 111
–Sb=
146
Te+n
15
>N′
50
>P′<
81
>Ge<
112
–>Sb< Metals
Oxygen
51
>P′=
82
>Ge=
113
–>Sb= 147-301
Mt
16
–OH
52
>>P′< 83
Ge′n
114
>Sb+< 148-302
Mt+n
17
>O
Halogens
84
Ge+n
115
>Sb′
11159-11303 Mt′n
18
=O
53
–F
Tin
116
Sb′n
Carbon
20
–O+< 54
–F′
85
–SnH3 117
Sb+n
303
–C+<
21
–O+= 55
–Cl
86
>SnH2 Bismuth
304
–C′<
22
–O′
56
–Cl′
87
–SnH< 118
–BiH2 305
–СH3
Sulfur
57
Cl+n
88
>Sn<
119
>BiH
306
=CH2
23
–SH
58
–Br
89
>Sn=
120
–Bi<
307
#CH
24
>S
59
–Br′
90
Sn′n
121
–Bi=
308
–CH=
25
=S
60
Br+n
91
Sn+n
122
–>Bi< 309
–C#
27
>S<
61
–I
Lead
123
–>Bi= 310
>C=
28
>S=
62
–I′
92
–PbH3 124
>Bi+< 311
=C=
29
=>S=
63
I+n
93
>PbH2 125
Bi′n
312
>C(<)
30
–S+<
64
–At
94
–PbH< 126
Bi+n
315
–C(Ar)<
31
–S′
65
–At′
95
>Pb<
Selenium
Cycles
Phosphorus
66
At+n
96
>Pb=
127
–SeH
5
Cycnn
32
–PH2
Boron
97
Pb′n
128
>Se
600-10302
Cycnnkk
33
>PH
67
–BH2 98
Pb+n
129
=Se
10303-10399 CycArnn
34
=PH
68
>BH
131
>Se<
For each structural descriptor, its digital code and symbol are indicated.
Special symbols: «#»—triple bond; «‘»—negative charge; «Ar»—aromatic.
For “Metals” descriptors Mt is a metal symbol in the Periodic Table.
For “Rings” descriptors: nn—ring size; kk—the number of electrons in a conjugated system.
12 Consensus Drug Design Using IT Microcosm
Different types of elementary descriptors have different physicochemical meanings. Thus, an SD shows the local geometric, electron and lipophilic characteristics,
an LD indicates the integral geometric characteristics, and a BD shows the integral
electron characteristics.
Table 12.1 Structural descriptors in the QL language
ID SD
ID
SD
ID
SD
ID
SD
ID
SD
Nitrogen
35
–P<
69
–B<
Arsenic
132
>Se=
1
–NH2 36
–P=
70
–B=
99
–AsH2 133
=>Se=
2
>NH
37
–PH2= 71
>B′<
100
>AsH
134
–Se+<
3
=NH
38
>PH< 11072 >B+
101
–As<
135
–Se′
4
–N<
39
>PH= Silicon
102
–As=
136
Se+n
5
–N=
40
–>P<
72
–SiH3
103
–>As< Tellurium
6
#N
41
–>P=
73
>SiH2 104
–>As= 137
–TeH
7
–=N= 42
–=P=
74
–SiH< 105
>As+< 138
>Te
8
–NH3+ 43
–PH3+ 75
>Si<
106
>As′
139
=Te
9
>NH2+ 44
>PH2+ 76
>Si=
107
>>As′< 141
>Te<
10
=NH2+ 45
–PH+< 77
Si′n
Antimony
142
>Te=
11
–NH+< 46
–PH+= Germanium
108
–SbH2 143
=>Te=
12
–NH+= 47
>P+<
78
–GeH3 109
>SbH
144
–Te+<
13
>N+< 48
>P+=
79
>GeH2 110
–Sb<
145
–Te′
14
>N+= 49
>P′
80
–GeH< 111
–Sb=
146
Te+n
15
>N′
50
>P′<
81
>Ge<
112
–>Sb< Metals
Oxygen
51
>P′=
82
>Ge=
113
–>Sb= 147-301
Mt
16
–OH
52
>>P′< 83
Ge′n
114
>Sb+< 148-302
Mt+n
17
>O
Halogens
84
Ge+n
115
>Sb′
11159-11303 Mt′n
18
=O
53
–F
Tin
116
Sb′n
Carbon
20
–O+< 54
–F′
85
–SnH3 117
Sb+n
303
–C+<
21
–O+= 55
–Cl
86
>SnH2 Bismuth
304
–C′<
22
–O′
56
–Cl′
87
–SnH< 118
–BiH2 305
–СH3
Sulfur
57
Cl+n
88
>Sn<
119
>BiH
306
=CH2
23
–SH
58
–Br
89
>Sn=
120
–Bi<
307
#CH
24
>S
59
–Br′
90
Sn′n
121
–Bi=
308
–CH=
25
=S
60
Br+n
91
Sn+n
122
–>Bi< 309
–C#
27
>S<
61
–I
Lead
123
–>Bi= 310
>C=
28
>S=
62
–I′
92
–PbH3 124
>Bi+< 311
=C=
29
=>S=
63
I+n
93
>PbH2 125
Bi′n
312
>C(<)
30
–S+<
64
–At
94
–PbH< 126
Bi+n
315
–C(Ar)<
31
–S′
65
–At′
95
>Pb<
Selenium
Cycles
Phosphorus
66
At+n
96
>Pb=
127
–SeH
5
Cycnn
32
–PH2
Boron
97
Pb′n
128
>Se
600-10302
Cycnnkk
33
>PH
67
–BH2 98
Pb+n
129
=Se
10303-10399 CycArnn
34
=PH
68
>BH
131
>Se<
For each structural descriptor, its digital code and symbol are indicated.
Special symbols: «#»—triple bond; «‘»—negative charge; «Ar»—aromatic.
For “Metals” descriptors Mt is a metal symbol in the Periodic Table.
For “Rings” descriptors: nn—ring size; kk—the number of electrons in a conjugated system.