QSPR A QSPR example : OneYproperty One Y-variable: a chemical property description Quant....
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A Q Q S S P P R R example : One One Y Y-variable: a chemical property property Quant. description description of variation in chem. structure structure The Free Energy of unfolding of a protein Seven Seven X X- variables: 19 19 different AminoAcids in position 49 of protein Highly Highly Correlate Correlate d d
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Transcript of QSPR A QSPR example : OneYproperty One Y-variable: a chemical property description Quant....
A QQSSPPRR example :
OneOne YY-variable: a chemical propertyproperty
Quant. descriptiondescription of variation in chem. structurestructure
The Free Energy of unfolding of a protein
SevenSeven XX-variables:
1919 different AminoAcids in position 49 of proteinHighlyHighly
CorrelatedCorrelated
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10111213141516171819
PIEPIE0.23
-0.48-0.610.45
-0.11-0.510.000.151.201.28
-0.770.901.560.380.000.171.850.890.71
PIFPIF0.31
-0.60-0.771.54
-0.22-0.640.000.131.801.70
-0.991.231.790.49
-0.040.262.250.961.22
DGRDGR-0.550.511.20
-1.400.290.760.00
-0.25-2.10-2.000.78
-1.60-2.60-1.500.09
-0.58-2.70-1.70-1.60
SACSAC254.2303.6287.9282.9335.0311.6224.9337.2322.6324.0336.6336.3366.1288.5266.7283.9401.8377.8295.1
MRMR2.1262.9942.9942.9333.4583.2431.6623.8563.3503.5182.9333.8604.6382.8762.2792.7435.7554.7913.054
LamLam-0.02-1.24-1.08-0.11-1.19-1.430.03
-1.060.040.12
-2.26-0.33-0.05-0.31-0.40-0.53-0.31-0.84-0.13
DDGTSDDGTS8.58.28.5
11.06.38.87.1
10.116.815.0
7.913.311.2
8.27.48.89.98.8
12.0
VolVol82.2
112.3103.799.1
127.5120.565.0
140.6131.7131.5144.3132.3155.8106.788.5
105.3185.9162.7115.6
X YY
data
opening
MeanCent
AutoScale
PLS PCR+CrossVal
B
CalErr
PredErr
Findingand
Eliminationof
InhomogenitiesInhomogenities
Aromatic AAsAromatic AAs
Aromatic AAsAromatic AAs
Nonpolar AAsNonpolar AAs
Polar AAsPolar AAs
Inhomog elimin
NonNonlinearity.. !linearity.. !
NonlinearityNonlinearity
