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 transcript:

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

The similarity assumption is fundamental to human cognition introduction 2

Levels of application of the similarity assumption introduction 3

Thesis aims 4

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):

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):

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):

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):

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): Correlation of electronic states

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): Identification of molecular subunits

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): Identification of molecular subunits (2)

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): Identification of locally excited states

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): Identification of intramolecular charge transfer

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): Еstimation of the localization of the excitation

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): Еstimation of the localization of the excitation (2)

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): Estimation of the solvent effect

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): Global and local aromaticity indices

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): Thermal reactivity index

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): Classification of photoreactivities

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): Indication of energy transfer, e.g. the completion of a chemical reaction

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: Visualization of the localization of the electronic excitation

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): Some of the 80 molecules/fragmentations studied

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

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

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

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

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

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

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

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

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

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

34 Contributions

standing on the shoulders of giants 35 Acknowledgements