QSPR A QSPR example : OneYproperty One Y-variable: a chemical property description Quant. description of structure variation in chem. structure The Free.

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

123456789

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