Quantitative structure-activity relationship (QSAR) studies on the toxic effects of nitroaromatic compounds (NACs): A systematic review
Nitroaromatic compounds (NACs) are ubiquitous in the environment due to their extensive
industrial applications. The recalcitrance of NACs causes their arduous degradation …
industrial applications. The recalcitrance of NACs causes their arduous degradation …
A comprehensive review on fused heterocyclic as DNA intercalators: Promising anticancer agents
Since the discovery of DNA intercalating agents (by Lerman, 1961), a growing number of
organic, inorganic, and metallic compounds have been developed to treat life-threatening …
organic, inorganic, and metallic compounds have been developed to treat life-threatening …
Catalytic reduction of picric acid, nitrophenols and organic azo dyes via green synthesized plant supported Ag nanoparticles
A facile and single-step green synthesis of silver nanoparticles dispersed on taro (Colocasia
esculenta) plant rhizome powder (TP) is reported here. In the current study, we describe for …
esculenta) plant rhizome powder (TP) is reported here. In the current study, we describe for …
In silico prediction of the toxicity of nitroaromatic compounds: Application of ensemble learning qsar approach
In this work, a dataset of more than 200 nitroaromatic compounds is used to develop
Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo …
Quantitative Structure–Activity Relationship (QSAR) models for the estimation of in vivo …
In silico prediction of PAMPA effective permeability using a two-QSAR approach
CT Chi, MH Lee, CF Weng, MK Leong - International journal of molecular …, 2019 - mdpi.com
Oral administration is the preferred and predominant route of choice for medication. As such,
drug absorption is one of critical drug metabolism and pharmacokinetics (DM/PK) …
drug absorption is one of critical drug metabolism and pharmacokinetics (DM/PK) …
A deep neural network–based approach for prediction of mutagenicity of compounds
We are exposed to various chemical compounds present in the environment, cosmetics, and
drugs almost every day. Mutagenicity is a valuable property that plays a significant role in …
drugs almost every day. Mutagenicity is a valuable property that plays a significant role in …
In silico prediction of the mutagenicity of nitroaromatic compounds using correlation weights of fragments of local symmetry
Most quantitative structure-property/activity relationships (QSPRs/QSARs) techniques
involve using different programs separately for generating molecular descriptors and …
involve using different programs separately for generating molecular descriptors and …
A graph convolution network with subgraph embedding for mutagenic prediction in aromatic hydrocarbons
An aromatic hydrocarbon refers to an organic material having a carbon ring such as
benzene and a functional group in the carbon ring. As the industry develops, natural …
benzene and a functional group in the carbon ring. As the industry develops, natural …
Theoretical prediction of the complex P-glycoprotein substrate efflux based on the novel hierarchical support vector regression scheme
C Chen, MH Lee, CF Weng, MK Leong - Molecules, 2018 - mdpi.com
P-glycoprotein (P-gp), a membrane-bound transporter, can eliminate xenobiotics by
transporting them out of the cells or blood–brain barrier (BBB) at the expense of ATP …
transporting them out of the cells or blood–brain barrier (BBB) at the expense of ATP …
A novel procedure for selection of molecular descriptors: QSAR model for mutagenicity of nitroaromatic compounds
B Stankovic, F Marinkovic - Environmental Science and Pollution …, 2024 - Springer
Nitroaromatic compounds (NACs) stand out as pervasive organic pollutants, prompting an
imperative need to investigate their hazardous effects. Computational chemistry methods …
imperative need to investigate their hazardous effects. Computational chemistry methods …