Comparison of various methods for validity evaluation of QSAR models
S Shayanfar, A Shayanfar - BMC chemistry, 2022 - Springer
Background Quantitative structure–activity relationship (QSAR) modeling is one of the most
important computational tools employed in drug discovery and development. The external …
important computational tools employed in drug discovery and development. The external …
[HTML][HTML] In-silico studies of some oxadiazoles derivatives as anti-diabetic compounds
An in-silico study was performed to investigate the anti-diabetic activities of 27 Oxadiazoles
derivatives. The anti-diabetic compounds were optimized using Density Functional Theory …
derivatives. The anti-diabetic compounds were optimized using Density Functional Theory …
Copper-catalyzed one-pot relay synthesis of anthraquinone based pyrimidine derivative as a probe for antioxidant and antidiabetic activity
Synthetic compounds have modernized the globe due to its vast applicable fields.
Anthraquinones, as well as pyrimidine derivatives, are used as essential pharmacophores in …
Anthraquinones, as well as pyrimidine derivatives, are used as essential pharmacophores in …
Computational modeling of novel quinazoline derivatives as potent epidermal growth factor receptor inhibitors
QSAR modelling on Thirty (34) novel quinazoline derivatives (EGFR WT inhibitors) as non-
small cell lung cancer (NSCLC) agents was performed to develop a model with good …
small cell lung cancer (NSCLC) agents was performed to develop a model with good …
[HTML][HTML] In-silico modelling studies on some C14-urea-tetrandrine derivatives as potent anti-cancer agents against prostate (PC3) cell line
Insilico modelling studies was executed on twenty-four (24) novel C 14-urea-tetrandrine
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
compounds as inhibitors of prostate cancer (PC3) cell line. The molecular structure of each …
[HTML][HTML] Activity and toxicity modelling of some NCI selected compounds against leukemia P388ADR cell line using genetic algorithm-multiple linear regressions
Cancer-causing nature is one of the toxicological endpoints bringing about the most
elevated concern. Likewise, the standard bioassays in rodents used to survey the cancer …
elevated concern. Likewise, the standard bioassays in rodents used to survey the cancer …
[HTML][HTML] Quantum chemical descriptors in the QSAR studies of compounds active in maxima electroshock seizure test
A Oluwaseye, A Uzairu, GA Shallangwa… - Journal of King Saud …, 2020 - Elsevier
DFT quantum mechanical method B3LYP/631G∗∗ was used to optimize the molecular
geometry of some 2-amino-N-benzylacetamide derivatives with anticonvulsant activities …
geometry of some 2-amino-N-benzylacetamide derivatives with anticonvulsant activities …
Combined Experimental and Theoretical Insights: Spectroscopic and Molecular Investigation of Polyphenols from Fagonia indica via DFT, UV–vis, and FT-IR …
This review deals with computational study of polyphenolic compounds of medicinal
importance and interest for drug development. Herein, four polyphenolic compounds …
importance and interest for drug development. Herein, four polyphenolic compounds …
[HTML][HTML] Optimization of the anticonvulsant activity of 2-acetamido-N-benzyl-2-(5-methylfuran-2-yl) acetamide using QSAR modeling and molecular docking …
O Adedirin, A Uzairu, GA Shallangwa… - Beni-Suef University …, 2018 - Elsevier
Chemometric descriptors were used to analyze quantitatively the anticonvulsant activity of
ninety propanamide derivatives. Molecular geometries of the data set were optimized with …
ninety propanamide derivatives. Molecular geometries of the data set were optimized with …
QSAR modelling and docking analysis of some thiazole analogues as alfa-glucosidase inhibitors
QSAR modelling and docking studies on 45 thiazole analogues were carried out. The
studied compounds in this research were optimized adopting DFT method at B3LYP function …
studied compounds in this research were optimized adopting DFT method at B3LYP function …