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

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Presentation transcript:

QSPR A QSPR example : OneYproperty One Y-variable: a chemical property description Quant. description of structure variation in chem. structure The Free Energy of unfolding of a protein Seven X X-variables: different AminoAcids in position 49 of protein HighlyCorrelated

PIE PIF DGR SAC MR Lam DDGTS Vol X Y data

opening

MeanCent

AutoScale

PLS PCR+CrossVal

B

CalErr

PredErr

Inhomogenities Finding and Elimination of Inhomogenities

Aromatic AAs

Nonpolar AAs Polar AAs

Inhomog elimin

Nonlinearity.. !

Nonlinearity

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