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QxPR methods in biomedicine – effect of geometry optimization

QxPR methods in biomedicine – effect of geometry optimization. Åsmund Rinnan. QSxR?! QSAR?? QSPR!?. Quantitative Structure Activity or Property Relationship. Estrogen b -receptor. O. HO. O. OH. Basics of QSxR 2D  3D. Basic of QSxR 3D  Descriptors. MW: 270.241 Dipole: 3.44

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QxPR methods in biomedicine – effect of geometry optimization

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  1. QxPR methods in biomedicine – effect of geometry optimization Åsmund Rinnan

  2. QSxR?! QSAR?? QSPR!? • Quantitative • Structure • Activity or Property • Relationship Estrogen b-receptor

  3. O HO O OH Basics of QSxR2D  3D

  4. Basic of QSxR3D  Descriptors MW: 270.241 Dipole: 3.44 SASA: 470.87 FISA: 182.33 PISA: 288.54 Volume: 795.13 DonorHB: 2 AccptHB: 3.75 Dip^2/V: 0.0149 Ac*DN^.5/SA: 0.0113

  5. Basic of QSxR3D  Descriptors MW: 270.241 Dipole: 3.44 SASA: 470.87 FISA: 182.33 PISA: 288.54 Volume: 795.13 DonorHB: 2 AccptHB: 3.75 Dip^2/V: 0.0149 Ac*DN^.5/SA: 0.0113

  6. Basics of QSxRDescriptors  PLS Attributeof interest B And the rest is chemometrics…

  7. O HO O OH Geometry optimizationBasics days h sec min

  8. Time consumption Seconds Days Introduction Question Study Results Summary Accuracy vs. Time Density Functional Theorem Mechanical Semi-empirical Theoretical level UFF PM3 HF AM1 B3LYP MM3*

  9. Time consumption Seconds Days Introduction Question Study Results Summary Accuracy vs. Time Density Functional Theorem Mechanical Semi-empirical Theoretical level Dielectric constant 1 80 UFF PM3 HF AM1 B3LYP MM3*

  10. Time consumption Seconds Days Introduction Question Study Results Summary Accuracy vs. Time Density Functional Theorem Mechanical Semi-empirical Basis sets Theoretical level STO-3g 6-31g(d,p) UFF PM3 HF 6-31g AM1 B3LYP MM3*

  11. Aglycons Isoflavonoids OH O HO Estrogen like compounds O OH DataDatasets

  12. Isoflavonoids O HO Estrogen like compounds O OH Melting point DataProperties

  13. Aglycons OH DataProperties log P

  14. DataOverview UFF x 2 MM3* log P AM1 PM3 x 3 HF Melting point x 3 B3LYP

  15. DataDescriptors

  16. MethodsValidation Leave-one out cross-validation

  17. MethodsVariable selection • Variable selection: • Jack-knifing • Principal variables

  18. ResultsDescriptor package

  19. ResultsDistance to optimal Aglycons Estrogen-like Isoflavonoids

  20. ResultsPrediction quality Aglycons Estrogen-like Isoflavonoids

  21. Time consumption Seconds Days Conclusion Density Functional Theorem Mechanical Semi-empirical Theoretical level UFF PM3 HF AM1 B3LYP MM3*

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