ArticleChemistry Central journal2018
QSAR study and rustic ligand-based virtual screening in a search for aminooxadiazole derivatives as PIM1 inhibitors.
Article in Chemistry Central journal, 2018. The graph could read no effect estimate from its abstract, so it casts no vote on the map. Cited by 5 papers.
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5 citing papers in PubMed.
- Activity prediction, structure-based drug design, molecular docking, and pharmacokinetic studies of 1,4-dihydropyridines derivatives as α-amylase inhibitors.Journal of Taibah University Medical Sciences · 2024Article
- Insights into the medicinal chemistry of heterocycles integrated with a pyrazolo[1,5-RSC medicinal chemistry · 2022Review
- Comparison of various methods for validity evaluation of QSAR models.BMC chemistry · 2022Article
- Identification of a novel dual-target scaffold for 3CLpro and RdRp proteins of SARS-CoV-2 using 3D-similarity search, molecular docking, molecular dynamics and ADMET evaluation.Journal of biomolecular structure & dynamics · 2021Article
- Development of QSAR machine learning-based models to forecast the effect of substances on malignant melanoma cells.Oncology letters · 2019Article
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Authors and funding
9 authors.
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Abstract
backgroundQuantitative structure-activity relationship (QSAR) was carried out to study a series of aminooxadiazoles as PIM1 inhibitors having pk
resultsResults showed that the MLR and MNLR predict activity in a satisfactory manner. We concluded that both models provide a high agreement between the predicted and observed values of PIM1 inhibitory activity. Also, they exhibit good stability towards data variations for the validation methods. Furthermore, based on the similarity principle we performed a database screening to identify putative PIM1 candidates inhibitors, and predict their inhibitory activities using the proposed MLR model.
conclusionsThis approach can be easily handled by chemists, to distinguish, which ones among the future designed aminooxadiazoles structures could be lead-like and those that couldn't be, thus, they can be eliminated in the early stages of drug discovery process.
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