| Descriptors of MS-WHIM for 20 coded amino acids. |
| AA |
Abbr. |
First a |
Second |
Third |
| Ala |
A |
-0.73 |
0.20 |
-0.62 |
| Arg |
R |
-0.22 |
0.27 |
1.00 |
| Asn |
N |
0.14 |
0.20 |
-0.66 |
| Asp |
D |
0.11 |
-1.00 |
-0.96 |
| Cys |
C |
-0.66 |
0.26 |
-0.27 |
| Gln |
Q |
0.30 |
1.00 |
-0.30 |
| Glu |
E |
0.24 |
-0.39 |
-0.04 |
| Gly |
G |
-0.31 |
-0.28 |
-0.75 |
| His |
H |
0.84 |
0.67 |
-0.78 |
| Ile |
I |
-0.91 |
0.83 |
-0.25 |
| Leu |
L |
-0.74 |
0.72 |
-0.16 |
| Lys |
K |
-0.51 |
0.08 |
0.60 |
| Met |
M |
-0.70 |
1.00 |
-0.32 |
| Phe |
F |
0.76 |
0.85 |
-0.34 |
| Pro |
P |
-0.43 |
0.73 |
-0.60 |
| Ser |
S |
-0.80 |
0.61 |
-1.00 |
| Thr |
T |
-0.58 |
0.85 |
-0.89 |
| Trp |
W |
1.00 |
0.98 |
-0.47 |
| Tyr |
Y |
0.97 |
0.66 |
-0.16 |
| Val |
V |
-1.00 |
0.79 |
-0.58 |
| a MS-WHIM indexes, which are three principal components derived from PCA, are a collection of 36 statistical indexes aimed at extracting and condensing steric and electrostatic 3D-properties of a molecule. |
| References |
[1] A. Zaliani, E. Gancia, MS-WHIM scores for amino acids: A new 3D-description for peptide QSAR and QSPR studies, J. Chem. Inf. Comput. Sci., 39 (1999) 525-533. |
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