Results 61 to 70 of about 17,150 (158)
QSAR study by 1,2,4-triazoles using several physicochemical descriptors
Macedonian Journal of Chemistry and Chemical Engineering, 2009 A QSAR study on the inhibition of Bacillus subtilis and Salmonella enteritidis by 1,2,4-triazoles using several physicochemical descriptors was performed. The 1,2,4-triazoles consist of 18 derivatives with N1-aryl- or N1- heteroaryl substituted rings and
Vesna Dimova, Nada Perišić-Janjić
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Benign by design: A paradigm shift in cosmetic ingredient development
International Journal of Cosmetic Science, EarlyView.Benign by design strategies enable the creation of biodegradable cosmetic ingredients, reducing environmental persistence while maintaining the intended biological activity. This work compiles design rules and tools to guide the development of more sustainable molecules for the cosmetics industry.
Sandra Mota +3 more
wiley +1 more source
QSAR, Molecular Docking and protein ligand interaction fingerprint studies of N-phenyl dichloroacetamide derivatives as anticancer agents [PDF]
Trends in Pharmaceutical Sciences, 2016 Dichloroacetate (DCA) is a pyruvate mimetic compound that stimulates the activity of the enzyme pyruvate dehydrogenase (PDH) through inhibition of the enzyme pyruvate dehydrogenase kinases (PDK1-4).
Masood Fereidoonnezhad +5 more
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Advanced Computing, Volume 1, Issue 1, December 2026.Molecular structure provides a complementary perspective on drug‐induced liver injury. Integrating 801 drugs across five DILI endpoints, our interpretable AI framework reveals endpoint‐dependent structural contributions and links predictive classification with molecular‐level interpretation, highlighting the complex interplay between clinical ...
Priya Kumari, Kunal Roy, Madhulika Gupta
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A review on the structural characterization of nanomaterials for nano-QSAR models
Beilstein Journal of NanotechnologyQuantitative structure–activity relationship (QSAR) models are routinely used to predict the properties and biological activity of chemicals to direct synthetic advances, perform massive screenings, and even to register new substances according to ...
Salvador Moncho +3 more
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Clinical and Translational Discovery, Volume 6, Issue 6, December 2026.Teleport‐stabilised quantum‐walk transport for robust neoantigen ranking in near‐tie regimes. The analysis proceeds from patient‐conditioned candidate definition to weighted evidence‐graph construction, quotient‐basin compression, continuous‐time quantum‐walk (CTQW)/discrete‐time quantum walk (DTQW) transport, teleport‐consensus stabilisation, ABHA ...
Ioannis Grigoriadis
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SmartSys, Volume 2, Issue 4, December 2026.ABSTRACT Topical and transdermal pharmaceutical formulations are a large and diverse class of products, yet their optimisation remains a complex, resource‐intensive challenge. Statistical design‐of‐experiments approaches have long provided the methodological backbone for this process and have shown broad effectiveness across topical and transdermal ...
Yongrui Xiao +5 more
wiley +1 more source
Computer prediction of toxicity of new S-alkyl derivatives of 1,2,4-triazole
Aktualʹnì Pitannâ Farmacevtičnoï ì Medičnoï Nauki ta Praktiki1,2,4-Triazole derivatives are of researchers’ significant interest due to their diverse biological properties, such as antimicrobial, anti-inflammatory, anticancer, and antioxidant activities.
V. V. Kalchenko, R. O. Shcherbyna
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Environmental Toxicology, Volume 41, Issue 12, Page 1798-1812, December 2026.ABSTRACT Long‐term exposure to low‐dose food contact materials (FCMs) has raised concerns regarding developmental toxicity. In the present study, we prioritized FCMs with potential developmental toxicity using a weight‐of‐evidence computational model, which predicted 127 chemicals to be of high concern.
Chia‐Chi Ho +7 more
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Quantum chemistry parameters in QSAR toxicity studies of anilines(量子化学参数用于苯胺类化合物的QSAR毒性研究)
Zhejiang Daxue xuebao. Lixue ban, 2003 采用了ChemOffice6.0中MOPAC-AMl量子化学法计算了24种苯胺类化合物的6种量子化学参数,其中取17个化合物作为样本集对pEC50进行多元逐步回归分析,得到最佳方程:经自由度校正的回归系数R=0.985.应用所建立的QSAR模型验证了苯胺类化合物的EC50值,并通过"Jackknife"法中逐一抽取法进行模型检验,验证了该模型具有很好的稳定性,平均残差仅为0.05个对数单位,小于文献值.经过7个预测样本对该模型进行验证,结果表明该模型具有很好的预测能力,并分析了苯胺类化合物的毒性机理.
PEIHong-ping(裴洪平) +1 more
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