index

药物开发中的基于结构的从头设计代码

#
# Fragment library used in LigBuilder               --- Arthur  Nov 1, 1998
#
# The 1st column: fragment ID
# The 2nd column: fragment file name
# The 3rd column: growing possibility
# The 4th column: description
#
# Hydrocarbons
#
1	frag_01.mol2	1.00	methane
2	frag_02.mol2	1.00	ethane
3	frag_03.mol2	1.00	propane
4	frag_04.mol2	1.00	ethylene
5	frag_05.mol2	1.00	allyl group
#
# Amines
#
6	frag_06.mol2	1.00	ammonia
7	frag_07.mol2	1.00	methylamine
8	frag_08.mol2	1.00	dimethylamine
#
# Alcohols & ethers
#
9	frag_09.mol2	1.00	water
10	frag_10.mol2	1.00	methanol
11	frag_11.mol2	1.00	dimethylether
#
# Aldehydes & ketones
#
12	frag_12.mol2	1.00	formaldehyde
13	frag_13.mol2	1.00	acetaldehyde
14	frag_14.mol2	1.00	acetone
#
# Acids & esters
#
15	frag_15.mol2	1.00	acid group minus
16	frag_16.mol2	1.00	formic acid
17	frag_17.mol2	1.00	acetic acid
18	frag_18.mol2	1.00	methyl formatate
19	frag_19.mol2	1.00	methyl acetate
#
# Amides
#
20	frag_20.mol2	1.00	formamide	
21	frag_21.mol2	1.00	acetamide
22	frag_22.mol2	1.00	N-methyl formamide
23	frag_23.mol2	1.00	N-methyl acetamide
24	frag_24.mol2	1.00	urea
#
# Amidino & guanidino groups
#
25	frag_25.mol2	0.00	amidino group
26	frag_26.mol2	0.00	guanidino group
#
# Halogens
#
27	frag_27.mol2	0.00	Fluorine
28	frag_28.mol2	0.00	Chlorine
29	frag_29.mol2	0.00	Bromine
30	frag_30.mol2	0.00	Idoine
#
# Single rings 
#
31	frag_31.mol2	1.00	cyclopentane 
32	frag_32.mol2	1.00	cyclepentene
33	frag_33.mol2	1.00	cyclohexane 
34	frag_34.mol2	1.00	cyclohexene 
35	frag_35.mol2	1.00	benzene
36	frag_36.mol2	1.00	pyrrole
#
# Multiple rings
#
37	frag_37.mol2	1.00	indole
38	frag_38.mol2	0.00	isoindole
39	frag_39.mol2	0.00	indan
40	frag_40.mol2	0.00	indene
41	frag_41.mol2	0.00	tetralin		
42	frag_42.mol2	1.00	naphthalene
43	frag_43.mol2	0.00	o-phthalimide		
44	frag_44.mol2	0.00	Xanthine		
45	frag_45.mol2	0.00	fluorene
46	frag_46.mol2	0.00	acridan
47	frag_47.mol2	0.00	anthraquinone		
#
# Sulfur-contained groups
#
48	frag_48.mol2	0.00	HSH
49	frag_49.mol2	0.00	HC(=S)H
50	frag_50.mol2	0.00	sulfoxide
51	frag_51.mol2	0.00	sulfone
52	frag_52.mol2	0.00	sulfonamide
53	frag_53.mol2	0.00	sulfonic acid
54	frag_54.mol2	0.00	thiophene
55	frag_55.mol2	0.00	benzothiophene
#
# Phosphorous-contained groups
#
56	frag_56.mol2	0.00	phosphate
#