20.09.2017

atomicLipophilicity.txt

# from pyMLP.py http://code.google.com/p/pymlp/
#
# Broto P., Moreau G., Vandycke C. -
# Molecular structures: Perception, autocorrelation descriptor and sar studies.
# System of atomic contributions for the calculation of the n-octanol/water
# partition coefficients, Eu. J. Med. Chem. 1984, 19.1, 71-78
#
# Laguerre M., Saux M., Dubost J.P., Carpy A. -
# MLPP: A program for the calculation of molecular lipophilicity potential in
# proteins, Pharm. Sci. 1997, 3.5-6, 217-222
#
# adapted by Bob Hanson hansonr@stolaf.edu 6/15/2010
#
# generic protein:

_pC -0.54
_pCA 0.02
_pCB 0.45
_pCG 0.45
_pN -0.44
_pO -0.68

# one-letter codes:

ACB 0.63
CSG 0.27
DCG 0.54
DOD1 -0.68
DOD2 0.53
ECD -0.54
EOE1 -0.68
EOE2 0.53
FCD1 0.31
FCD2 0.31
FCE1 0.31
FCE2 0.31
FCG 0.09
FCZ 0.31
GCA 0.45
GN -0.55
HCD2 0.31
HCE1 0.31
HCG 0.09
HND1 -0.56
HNE2 -0.8
ICB 0.02
ICD 0.63
ICD1 0.63
ICG1 0.45
ICG2 0.63
KCD 0.45
KCE 0.45
KNZ -1.08
LCD1 0.63
LCD2 0.63
LCG 0.02
MCE 0.63
MSD -0.3
NND2 -0.11
NOD1 -0.68
PCD 0.45
PN -0.92
QCD -0.54
QNE2 -0.11
QOE1 -0.68
RCD 0.45
RCZ -0.54
RNE -0.55
RNH1 -0.11
RNH2 -0.83
SOG -0.99
TCB 0.02
TCG2 0.63
TOG1 -0.93
VCB 0.02
VCG1 0.63
VCG2 0.63
WCB 0.45
WCD1 0.31
WCD2 0.24
WCE2 0.24
WCE3 0.31
WCG 0.09
WCH2 0.31
WCZ2 0.31
WCZ3 0.31
WNE1 -0.55
YCB 0.45
YCD1 0.31
YCD2 0.31
YCE1 0.31
YCE2 0.31
YCG 0.09
YCZ 0.09
YOH -0.17

# 3-letter codes

HYPCD1 0.45
HYPCG 0.02
HYPN -0.92
HYPOD2 -0.93
PCACD -0.54
PCAN 1.52
PCAOE -0.68