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A Q S P R example :

A Q S P R example :. One Y -variable: a chemical property. The Free Energy of unfolding of a protein. Quant. description of variation in chem. structure. Seven X -variables:. 19 different A mino A cid s in position 49 of protein. Highly Correlated. 1 2 3 4 5 6 7 8 9 10

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A Q S P R example :

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  1. AQSPRexample : OneY-variable: a chemical property The Free Energy of unfolding of a protein Quant. description of variation in chem. structure Seven X-variables: 19 different AminoAcids in position 49 of protein Highly Correlated

  2. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 data PIE 0.23 -0.48 -0.61 0.45 -0.11 -0.51 0.00 0.15 1.20 1.28 -0.77 0.90 1.56 0.38 0.00 0.17 1.85 0.89 0.71 PIF 0.31 -0.60 -0.77 1.54 -0.22 -0.64 0.00 0.13 1.80 1.70 -0.99 1.23 1.79 0.49 -0.04 0.26 2.25 0.96 1.22 DGR -0.55 0.51 1.20 -1.40 0.29 0.76 0.00 -0.25 -2.10 -2.00 0.78 -1.60 -2.60 -1.50 0.09 -0.58 -2.70 -1.70 -1.60 SAC 254.2 303.6 287.9 282.9 335.0 311.6 224.9 337.2 322.6 324.0 336.6 336.3 366.1 288.5 266.7 283.9 401.8 377.8 295.1 MR 2.126 2.994 2.994 2.933 3.458 3.243 1.662 3.856 3.350 3.518 2.933 3.860 4.638 2.876 2.279 2.743 5.755 4.791 3.054 Lam -0.02 -1.24 -1.08 -0.11 -1.19 -1.43 0.03 -1.06 0.04 0.12 -2.26 -0.33 -0.05 -0.31 -0.40 -0.53 -0.31 -0.84 -0.13 Vol 82.2 112.3 103.7 99.1 127.5 120.5 65.0 140.6 131.7 131.5 144.3 132.3 155.8 106.7 88.5 105.3 185.9 162.7 115.6 DDGTS 8.5 8.2 8.5 11.0 6.3 8.8 7.1 10.1 16.8 15.0 7.9 13.3 11.2 8.2 7.4 8.8 9.9 8.8 12.0 X Y

  3. opening

  4. MeanCent

  5. AutoScale

  6. PLS PCR+CrossVal

  7. B

  8. CalErr

  9. PredErr

  10. FindingandEliminationofInhomogenities

  11. Aromatic AAs

  12. Nonpolar AAs Polar AAs Aromatic AAs

  13. Inhomog elimin

  14. Nonlinearity.. !

  15. Nonlinearity

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