Application of virtual reality as a tool for structural analysis of molecules : steroids, pharmaceuticals and pesticides
- Author
- Todor Petkov, Stanislav Popov, Milen Todorov, Stanimir Surchev, Guy De Tré (UGent) and Maciej Krawczak
- Organization
- Abstract
- The three dimensional nature of chemical interactions requires application of suitable technology for visualization of molecules in order to assess their reactivity. The molecular flexibility of organic chemicals allows those structures to exist in a set of different structural orientation (conformations) as a result of changes of structural variables such as bond rotation, valence angles and many other. Each spatial position may differ significantly in respect to chemical reactivity. Thus, in order to make an overall reactivity profile of a specific chemical all possible 3D positions should be considered and analyzed. In the current paper the focus is set on representative chemicals from groups of steroids, pharmaceuticals and pesticides. In order to analyze the reactivity of those chemicals the following steps are accomplished: 1) generation of initial 3D structures; 2) generation of possible 3D structural orientation; and 3) visualization of the 3D structures in a suitable virtual reality tool for education purposes.
- Keywords
- Virtual reality, Chemical molecules, Education, CONFORMATIONAL COVERAGE
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Citation
Please use this url to cite or link to this publication: http://hdl.handle.net/1854/LU-01H27ZCSPJ0M80WHKR8W07WNQ0
- MLA
- Petkov, Todor, et al. “Application of Virtual Reality as a Tool for Structural Analysis of Molecules : Steroids, Pharmaceuticals and Pesticides.” CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS, edited by S. S. Sotirov et al., vol. 374, Springer, 2022, pp. 216–23, doi:10.1007/978-3-030-96638-6_24.
- APA
- Petkov, T., Popov, S., Todorov, M., Surchev, S., De Tré, G., & Krawczak, M. (2022). Application of virtual reality as a tool for structural analysis of molecules : steroids, pharmaceuticals and pesticides. In S. S. Sotirov, T. Pencheva, J. Kacprzyk, K. T. Atanassov, E. Sotirova, & G. Staneva (Eds.), CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS (Vol. 374, pp. 216–223). https://doi.org/10.1007/978-3-030-96638-6_24
- Chicago author-date
- Petkov, Todor, Stanislav Popov, Milen Todorov, Stanimir Surchev, Guy De Tré, and Maciej Krawczak. 2022. “Application of Virtual Reality as a Tool for Structural Analysis of Molecules : Steroids, Pharmaceuticals and Pesticides.” In CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS, edited by S. S. Sotirov, T. Pencheva, J. Kacprzyk, K. T. Atanassov, E. Sotirova, and G. Staneva, 374:216–23. Cham: Springer. https://doi.org/10.1007/978-3-030-96638-6_24.
- Chicago author-date (all authors)
- Petkov, Todor, Stanislav Popov, Milen Todorov, Stanimir Surchev, Guy De Tré, and Maciej Krawczak. 2022. “Application of Virtual Reality as a Tool for Structural Analysis of Molecules : Steroids, Pharmaceuticals and Pesticides.” In CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS, ed by. S. S. Sotirov, T. Pencheva, J. Kacprzyk, K. T. Atanassov, E. Sotirova, and G. Staneva, 374:216–223. Cham: Springer. doi:10.1007/978-3-030-96638-6_24.
- Vancouver
- 1.Petkov T, Popov S, Todorov M, Surchev S, De Tré G, Krawczak M. Application of virtual reality as a tool for structural analysis of molecules : steroids, pharmaceuticals and pesticides. In: Sotirov SS, Pencheva T, Kacprzyk J, Atanassov KT, Sotirova E, Staneva G, editors. CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS. Cham: Springer; 2022. p. 216–23.
- IEEE
- [1]T. Petkov, S. Popov, M. Todorov, S. Surchev, G. De Tré, and M. Krawczak, “Application of virtual reality as a tool for structural analysis of molecules : steroids, pharmaceuticals and pesticides,” in CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS, Burgas, BULGARIA, 2022, vol. 374, pp. 216–223.
@inproceedings{01H27ZCSPJ0M80WHKR8W07WNQ0,
abstract = {{The three dimensional nature of chemical interactions requires application of suitable technology for visualization of molecules in order to assess their reactivity. The molecular flexibility of organic chemicals allows those structures to exist in a set of different structural orientation (conformations) as a result of changes of structural variables such as bond rotation, valence angles and many other. Each spatial position may differ significantly in respect to chemical reactivity. Thus, in order to make an overall reactivity profile of a specific chemical all possible 3D positions should be considered and analyzed. In the current paper the focus is set on representative chemicals from groups of steroids, pharmaceuticals and pesticides. In order to analyze the reactivity of those chemicals the following steps are accomplished: 1) generation of initial 3D structures; 2) generation of possible 3D structural orientation; and 3) visualization of the 3D structures in a suitable virtual reality tool for education purposes.}},
author = {{Petkov, Todor and Popov, Stanislav and Todorov, Milen and Surchev, Stanimir and De Tré, Guy and Krawczak, Maciej}},
booktitle = {{CONTEMPORARY METHODS IN BIOINFORMATICS AND BIOMEDICINE AND THEIR APPLICATIONS}},
editor = {{Sotirov, S. S. and Pencheva, T. and Kacprzyk, J. and Atanassov, K. T. and Sotirova, E. and Staneva, G.}},
isbn = {{9783030966379}},
issn = {{2367-3370}},
keywords = {{Virtual reality,Chemical molecules,Education,CONFORMATIONAL COVERAGE}},
language = {{eng}},
location = {{Burgas, BULGARIA}},
pages = {{216--223}},
publisher = {{Springer}},
title = {{Application of virtual reality as a tool for structural analysis of molecules : steroids, pharmaceuticals and pesticides}},
url = {{http://doi.org/10.1007/978-3-030-96638-6_24}},
volume = {{374}},
year = {{2022}},
}
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