A Q S P R example :

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

5. MeanCent

7. AutoScale

9. PLS PCR+CrossVal

12. B

14. CalErr

15. PredErr

18. FindingandEliminationofInhomogenities

21. Aromatic AAs

22. Nonpolar AAs Polar AAs Aromatic AAs

23. Inhomog elimin

30. Nonlinearity.. !

31. Nonlinearity