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Fukui Indices as QSAR Model Descriptors: The Case of the Anti-HIV Activity of 1-2-[(Hydroxyethoxy) Methyl]-6-(Phenylthio) Thymine Derivatives

Rahmouni, Ali; Touhami, Moufida; Benaissa, Tahar - In: International Journal of Chemoinformatics and Chemical … 6 (2017) 2, pp. 31-44

at the DFT/B3LYP level of quantum calculation. The statistical quality of the QSAR models was assessed using statistical …

Persistent link: https://www.econbiz.de/10012043540

Study of Pyrimidine-4-carboxamide Derivatives as HIV-1 Integrase Inhibitors Using QSAR and DFT Calculations

Elidrissi, B.; Ousaa, A.; Ghamali, M.; Chtita, S.; … - In: International Journal of Quantitative … 3 (2018) 1, pp. 119-133

using the hybrid Density Functional Theory (DFT) at the B3LYP/6-31G(d) level of theory. In both approaches, 28 compounds …

Persistent link: https://www.econbiz.de/10012047218

QSAR Modeling Using Quantum Chemical Descriptors of Benzimidazole Analogues With Antiparasitic Properties

Jardinez, Christiaan; Medina-Franco, José L - In: International Journal of Quantitative … 3 (2018) 2, pp. 61-79

This article describes how benzimidazole is a privileged scaffold that has been used as a basis to develop antiparasitic compounds. Herein, the relationship between the chemical structure and biological activity against Trichomonas vaginalis of sixty nine benzimidazole analogues was studied...

Persistent link: https://www.econbiz.de/10012047224