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Charge and bond order-based similarity analysis of pi-conjugated organic molecules Valentin Monev Institute of Organic Chemistry with Center of Phytochemistry.

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Presentation on theme: "Charge and bond order-based similarity analysis of pi-conjugated organic molecules Valentin Monev Institute of Organic Chemistry with Center of Phytochemistry."— Presentation transcript:

1 Charge and bond order-based similarity analysis of pi-conjugated organic molecules Valentin Monev Institute of Organic Chemistry with Center of Phytochemistry Bulgarian Academy of Sciences

2 The similarity assumption is fundamental to human cognition introduction 2

3 Levels of application of the similarity assumption introduction 3

4 Thesis aims 4

5 We specify the objects we introduce the similarity concept into quantum chemistry 5 Fratev, F., O. E. Polansky, A. Mehlhorn and V. Monev (1979). Application of distance and similarity measures - comparison of molecular electronic structures in arbitrary electronic states. J. Mol. Struct. 56(2): 245-253

6 We specify the characteristics we introduce the similarity concept into quantum chemistry 6 Fratev, F., O. E. Polansky, A. Mehlhorn and V. Monev (1979). Application of distance and similarity measures - comparison of molecular electronic structures in arbitrary electronic states. J. Mol. Struct. 56(2): 245-253

7 We specify the (dis)similarity measure we introduce the similarity concept into quantum chemistry 7 Fratev, F., O. E. Polansky, A. Mehlhorn and V. Monev (1979). Application of distance and similarity measures - comparison of molecular electronic structures in arbitrary electronic states. J. Mol. Struct. 56(2): 245-253

8 We introduce local and global similarity into quantum chemistry we introduce the similarity concept into quantum chemistry 8 Fratev, F., O. E. Polansky, A. Mehlhorn and V. Monev (1979). Application of distance and similarity measures - comparison of molecular electronic structures in arbitrary electronic states. J. Mol. Struct. 56(2): 245-253

9 possible applications of charge and bond order-based similarity analysis 9 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Correlation of electronic states

10 possible applications of charge and bond order-based similarity analysis 10 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Identification of molecular subunits

11 possible applications of charge and bond order-based similarity analysis 11 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Identification of molecular subunits (2)

12 possible applications of charge and bond order-based similarity analysis 12 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Identification of locally excited states

13 possible applications of charge and bond order-based similarity analysis 13 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Identification of intramolecular charge transfer

14 possible applications of charge and bond order-based similarity analysis 14 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Еstimation of the localization of the excitation

15 possible applications of charge and bond order-based similarity analysis 15 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Еstimation of the localization of the excitation (2)

16 possible applications of charge and bond order-based similarity analysis 16 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Estimation of the solvent effect

17 possible applications of charge and bond order-based similarity analysis 17 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Global and local aromaticity indices

18 possible applications of charge and bond order-based similarity analysis 18 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Thermal reactivity index

19 possible applications of charge and bond order-based similarity analysis 19 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Classification of photoreactivities

20 possible applications of charge and bond order-based similarity analysis 20 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Indication of energy transfer, e.g. the completion of a chemical reaction

21 possible applications of charge and bond order-based similarity analysis 21 Neykov, G., V. Enchev, V. Monev and I. Kanev (1995). Electronic structure and polarizabilities of some heterocycles. I. Hydroxypyrazoles amd related molecules. Molecular Engineering 5: 347-361 Visualization of the localization of the electronic excitation

22 appendix 22 Mehlhorn, A., F. Fratev, O. E. Polansky and V. Monev (1984). Distance measures. A new tool for the analysis and characterization of molecular properties. MATCH-Commun. Math. Comput. Chem.(15): 3-107 Some of the 80 molecules/fragmentations studied

23 we develop the conceptual apparatus of similarity 23 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 We define the similarity concept

24 we develop the conceptual apparatus of similarity 24 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 We define the dissimilarity concept

25 we develop the conceptual apparatus of similarity 25 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 We identify similarity and dissimilarity terms

26 we develop the conceptual apparatus of similarity 26 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 We identify similarity and dissimilarity terms

27 we develop the conceptual apparatus of similarity 27 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 We identify similarity and dissimilarity terms

28 we develop the conceptual apparatus of similarity 28 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Constructing measures from similarity and dissimilarity terms

29 we develop the conceptual apparatus of similarity 29 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Constructing measures from similarity and dissimilarity terms

30 we develop the conceptual apparatus of similarity 30 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Constructing measures from similarity and dissimilarity terms

31 we develop the conceptual apparatus of similarity 31 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Global/local similarity

32 32 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Similarity searching

33 33 Monev, V. (2004). Introduction to similarity searching in chemistry. MATCH-Commun. Math. Comput. Chem.(51): 7-38 Similarity searching in chemistry

34 34 Contributions

35 standing on the shoulders of giants 35 Acknowledgements

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