Relationship between intraocular pressure lowering effect and chemical structure of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives
| Autor: | Alexander A. Spasov, Pavel M. Vassiliev, Adrian Julian Marcus, O. N. Zhukovskaya, V. A. Anisimova, Renu Agarwal, Igor Nikolayevich Iezhitsa |
|---|---|
| Rok vydání: | 2018 |
| Předmět: |
Benzimidazole
Intraocular pressure Quantitative structure–activity relationship genetic structures Neural network modeling Chemical structure Intraocular pressure lowering activity lcsh:Computer applications to medicine. Medical informatics 01 natural sciences chemistry.chemical_compound In silico drug design Imidazo[1 2-a]benzimidazoles Pyrimido[1 2-a]benzimidazoles lcsh:Science (General) Multidisciplinary QSAR 010405 organic chemistry Hypotensive activity Combinatorial chemistry Pharmacology Toxicology and Pharmaceutical Science Artificial neural network modeling 0104 chemical sciences Pharmacophore analysis 010404 medicinal & biomolecular chemistry chemistry lcsh:R858-859.7 Pharmacophore lcsh:Q1-390 |
| Zdroj: | Data in Brief, Vol 18, Iss, Pp 340-347 (2018) Data in Brief |
| ISSN: | 2352-3409 |
| DOI: | 10.1016/j.dib.2018.02.067 |
| Popis: | This article contains data that relate to the study carried out in the work of Marcus et al. (2018) [1]. Data represent an information about pharmacophore analysis of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives and results of construction of the relationship between intraocular pressure (IOP) lowering activity and hypotensive activity of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives using a multilayer perceptron artificial neural network. In particular, they include the ones listed in this article: 1) table of all pharmacophores of imidazo[1,2-a]benzimidazole and pyrimido[1,2-a]benzimidazole derivatives that showed IOP lowering activity; 2) table of all pharmacophores of the compounds that showed absence of IOP lowering activity; 3) table of initial data for artificial neural network analysis of relationship between IOP activity and hypotensive activity of this chemical series; 4) graphical representation of the best neural network model of this dependence; 5) original txt-file of results of pharmacophore analysis; 6) xls-file of initial data for neural network modeling; 7) original stw-file of results of neural network modeling; 8) original xml-file of the best neural network model of dependence between IOP lowering activity and hypotensive activity of these azole derivatives. The data may be useful for researchers interested in designing new drug substances and will contribute to understanding of the mechanisms of IOP lowering activity. Keywords: QSAR, In silico drug design, Intraocular pressure;, Intraocular pressure lowering activity, Hypotensive activity;, Imidazo[1,2-a]benzimidazoles, Pyrimido[1,2-a]benzimidazoles, Pharmacophore analysis, Artificial neural network modeling |
| Databáze: | OpenAIRE |
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