xatom_def

药物开发中的基于结构的从头设计代码

# Data cited from Perspectives in Drug Discovery & Design, 2000, 19, 47-66.
# This table contains the atom types and their hydrophobic parameters 
# The 1st column: atom type definition
# The 2nd column: VDW radii
# The 3rd column: atomic weight
# The 4th column: hydrogen bonding character
# The 5th column: atomic hydrophobic scale, derived from logP 
# 
# ---------------------------------------------
# Type	       Radius	AW  	HB       XlogP
# --------------------------------------------- 
C.3.h3.pi=0	1.94	12	N	 0.528
C.3.h3.pi=1	1.94  	12	N	 0.267  
C.3.h3.x	1.94  	12	N	-0.032
C.3.h2.pi=0	1.94  	12	N	 0.358
C.3.h2.pi=1	1.94 	12	N	-0.008
C.3.h2.pi=2	1.94 	12	N	-0.185
C.3.h2.x.pi=0	1.94 	12	N	-0.137
C.3.h2.x.pi=1	1.94 	12	N	-0.303
C.3.h2.x.pi=2	1.94 	12	N	-0.815
C.3.h.pi=0	1.94  	12	N	 0.127
C.3.h.pi=1	1.94 	12	N	-0.243 
C.3.h.pi>1	1.94 	12	N	-0.499
C.3.h.x.pi=0	1.94 	12	N	-0.205
C.3.h.x.pi=1	1.94 	12	N	-0.305
C.3.h.x.pi>1	1.94 	12	N	-0.709
C.3.pi=0	1.94 	12	N	-0.006
C.3.pi=1	1.94 	12	N	-0.570
C.3.pi>1	1.94 	12	N	-0.317
C.3.x.pi=0	1.94 	12	N	-0.316
C.3.x.pi>0	1.94 	12	N	-0.723
C.3.unknown	1.94	12	N	 0.528
C.2.h2		1.90  	12	N	 0.420
C.2.h.pi=0  	1.90	12	N	 0.466
C.2.h.pi=1  	1.90	12	N	 0.136 
C.2.h.x.pi=0  	1.90	12	N	 0.001 
C.2.h.x.pi=1 	1.90	12	N	-0.310
C.2.pi=0 	1.90 	12	N	 0.050
C.2.pi>0  	1.90	12	N	 0.013
C.2.x.pi=0	1.90	12	N	-0.030
C.2.x.pi>0 	1.90	12	N	-0.027
C.2.x2.pi=0  	1.90	12	N	 0.005 
C.2.x2.pi>0 	1.90	12	N	-0.315 
C.2.unknown	1.90	12	N	 0.050
C.ar.h  	1.85	12	N	 0.337
C.ar.h.(X)  	1.85	12	N	 0.126 
C.ar 		1.85	12	N	 0.296 
C.ar.x 		1.85	12	N	-0.151
C.ar.(X) 	1.85	12	N	 0.174 
C.ar.(X).x  	1.85	12	N	 0.366
C.ar.unknown	1.85	12	N	 0.296
C.1.h  		1.80	12	N	 0.209 
C.1  		1.80	12	N	 0.330
C.1.==  	1.80	12	N	 2.073
C.1.unknown	1.80	12	N	 0.330
N.3.h2.pi=0 	1.86	14	D	-0.534
N.3.h2.pi=1 	1.86	14	D	-0.329
N.3.h2.x 	1.86	14	D	-1.082
N.3.h.pi=0 	1.86	14	D	-0.112
N.3.h.pi>0  	1.86	14	D	 0.166 
N.3.h.ring  	1.86	14	D	 0.545
N.3.h.x  	1.86	14	D	 0.324 
N.3.h.x.ring  	1.86	14	D	 0.153 
N.3.pi=0 	1.86	14	N	 0.159 
N.3.pi>0 	1.86	14	N	 0.761 
N.3.ring 	1.86 	14	N	 0.881
N.3.x 		1.86	14	N	-0.239
N.3.x.ring 	1.86	14	N	-0.010
N.3.unknown	1.86	14	N	 0.159
N.am.h2 	1.83	14	D	-0.646
N.am.h 		1.83	14	D	-0.096 
N.am.h.x 	1.83	14	D	-0.044 
N.am  		1.83	14	N	 0.078
N.am.x 		1.83	14	N	-0.118
N.am.unknown	1.83	14	N	 0.078
N.2.(=C).pi=0 	1.87 	14	N	 0.007 
N.2.(=C).pi=1 	1.87	14	N	-0.275
N.2.(=C).x.pi=0	1.87 	14	N	 0.366
N.2.(=C).x.pi=1	1.87 	14	N	 0.251
N.2.(=N)  	1.87	14	N	 0.536 
N.2.(=N).x 	1.87	14	N	-0.597
N.2.o  		1.87	14	N	 0.427 
N.2.o2  	1.87	14	N	 1.178
N.2.unknown	1.87	14	N	 0.007
N.ar 		1.87	14	N	-0.493
N.1 		1.85	14	N	-0.566 
O.3.h.pi=0 	1.74	16	DA	-0.467
O.3.h.pi=1 	1.74	16	DA	 0.082
O.3.h.x 	1.74	16	DA	-0.522
O.3.pi=0 	1.74	16	A	 0.084
O.3.pi>0 	1.74	16	A	 0.435
O.3.x  		1.74	16	A	 0.105
O.3.unknown	1.74	16	A	 0.084
O.2 		1.66	16	A	-0.399
S.3.h  		2.09	32	N	 0.419
S.3 		2.09	32	N	 0.255
S.3.unknown	2.09	32	N	 0.255
S.2 		2.09	32	N	-0.148
S.o 		2.09	32	N	-1.375 
S.o2 		2.09	32	N	-0.168 
P.3.(=O) 	2.03	31	N	-0.447 
P.3.(=S)  	2.03	31	N	 1.253
P.3.unknown	2.03	31	N	-0.447
F.pi=0  	1.77	19	N	 0.375
F.pi=1 		1.77	19	N	 0.202
F.unknown	1.77	19	N	 0.375
Cl.pi=0  	2.00	35	N	 0.512
Cl.pi=1  	2.00	35	N	 0.663
Cl.unknown	2.00	35	N	 0.512 
Br.pi=0  	2.20	80	N	 0.850 
Br.pi=1 	2.20	80	N	 0.839
Br.unknown	2.20	80	N	 0.850
I.pi=0 		2.40	127	N	 1.050 
I.pi=1 		2.40	127	N	 1.109
I.unknown	2.40	127	N	 1.050
H		0.00	1	N	 0.000 
Un		0.00	0	N	 0.000
#