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alvaMolecule 計算可能な記述子

alvaMoleculeを用いて計算可能な分子記述子と物理化学特性の全リスト

(※alvaMolecule version 2.0.6）

Constitutional indices

No. Name Description
1 MW molecular weight
2 GD graph density
3 nAT number of atoms
4 nSK number of non-H atoms
5 nBT number of bonds
6 nBO number of non-H bonds
7 RBN number of rotatable bonds
8 nDB number of double bonds
9 nTB number of triple bonds
10 nAB number of aromatic bonds
11 nH number of Hydrogen atoms
12 nC number of Carbon atoms
13 nN number of Nitrogen atoms
14 nO number of Oxygen atoms
15 nP number of Phosphorous atoms
16 nS number of Sulfur atoms
17 nF number of Fluorine atoms
18 nCL number of Chlorine atoms
19 nBR number of Bromine atoms
20 nI number of Iodine atoms
21 nB number of Boron atoms
22 nHM number of heavy atoms
23 nHet number of heteroatoms
24 nX number of halogen atoms
25 H% percentage of H atoms
26 C% percentage of C atoms
27 N% percentage of N atoms
28 O% percentage of O atoms
29 X% percentage of halogen atoms
30 nStructures number of disconnected structures
31 totalcharge total charge

Ring descriptors

No. Name Description
32 nCIC number of rings (cyclomatic number)
33 nCIR number of circuits
34 TRS total ring size
35 Rbrid ring bridge count
36 NRS number of ring systems
37 nR03 number of 3-membered rings
38 nR04 number of 4-membered rings
39 nR05 number of 5-membered rings
40 nR06 number of 6-membered rings
41 nR07 number of 7-membered rings
42 nR08 number of 8-membered rings
43 nR09 number of 9-membered rings
44 nR10 number of 10-membered rings
45 nR11 number of 11-membered rings
46 nR12 number of 12-membered rings

Molecular properties

No. Name Description
47 Hy hydrophilic factor
48 AMR Ghose-Crippen molar refractivity
49 TPSA(NO) topological polar surface area using N,O polar contributions
50 TPSA(Tot) topological polar surface area using N,O,S,P polar contributions
51 MLOGP Moriguchi octanol-water partition coeff. (logP)
52 ALOGP Ghose-Crippen octanol-water partition coeff. (logP)
53 SAtot total surface area from P_VSA-like descriptors
54 SAacc surface area of acceptor atoms from P_VSA-like descriptors
55 SAdon surface area of donor atoms from P_VSA-like descriptors
56 Vx McGowan volume
57 VvdwMG van der Waals volume from McGowan volume
58 VvdwZAZ van der Waals volume from Zhao-Abraham-Zissimos equation
59 BLTF96 Verhaar Fish base-line toxicity from MLOGP (mmol/l)
60 BLTD48 Verhaar Daphnia base-line toxicity from MLOGP (mmol/l)
61 BLTA96 Verhaar Algae base-line toxicity from MLOGP (mmol/l)

Drug-like indices

No. Name Description
62 Ro5 Lipinski Rule of 5
63 DLS_01 modified drug-like score from Lipinski (4 rules)
64 DLS_02 modified drug-like score from Oprea et al. (6 rules)
65 DLS_03 modified drug-like score from Walters et al. (6 rules)
66 DLS_04 modified drug-like score from Chen et al. (7 rules)
67 DLS_05 modified drug-like score from Zheng et al. (2 rules)
68 DLS_06 modified drug-like score from Rishton (6 rules)
69 DLS_07 modified drug-like score from Veber et al. (2 rules)
70 DLS_cons DRAGON consensus drug-like score
71 LLS_01 modified lead-like score from Congreve et al. (6 rules)
72 LLS_02 modified lead-like score from Monge et al. (8 rules)
73 CMC-80 Ghose-Viswanadhan-Wendoloski CMC drug-like index at 80%
74 CMC-50 Ghose-Viswanadhan-Wendoloski CMC drug-like index at 50%
75 Inflammat-80 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 80%
76 Inflammat-50 Ghose-Viswanadhan-Wendoloski antiinflammatory-like index at 50%
77 Depressant-80 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 80%
78 Depressant-50 Ghose-Viswanadhan-Wendoloski antidepressant-like index at 50%
79 Psychotic-80 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 80%
80 Psychotic-50 Ghose-Viswanadhan-Wendoloski antipsychotic-like index at 50%
81 Hypertens-80 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 80%
82 Hypertens-50 Ghose-Viswanadhan-Wendoloski antihypertensive-like index at 50%
83 Hypnotic-80 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 80%
84 Hypnotic-50 Ghose-Viswanadhan-Wendoloski hypnotic-like index at 50%
85 Neoplastic-80 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 80%
86 Neoplastic-50 Ghose-Viswanadhan-Wendoloski antineoplastic-like index at 50%
87 Infective-80 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 80%
88 Infective-50 Ghose-Viswanadhan-Wendoloski antiinfective-like index at 50%
公開日:2024/09/04