1. 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: 19 19 different AminoAcids in position 49 of protein HighlyCorrelated

2. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19PIE 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 0.71PIF 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 1.22DGR -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 -1.60SAC 254.2 303.6 287.9 282.9 335.0 311.6 224.9 337.2 322.6 324.0 336.6 336.3 366.1 288.5 266.7 283.9 401.8 377.8 295.1MR 2.126 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 3.054Lam -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 -0.13DDGTS 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 12.0Vol 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 X Y data

3. opening

5. MeanCent

7. AutoScale

9. PLS PCR+CrossVal

12. B

14. CalErr

15. PredErr

18. Inhomogenities Finding and Elimination of Inhomogenities

21. Aromatic AAs

22. Nonpolar AAs Polar AAs

23. Inhomog elimin

30. Nonlinearity.. !

31. Nonlinearity