Assessment of Endocrine Disruption Potential of Chemicals Using Combined Quantitative Structure-Activity Relationship Modeling of In Vitro and In Vivo Assays

M Girireddy, R Saiakhov, S Chakravarti - Applied In Vitro Toxicology, 2022 - liebertpub.com
… predictive QSAR models using conventional … vivo endocrine disruption potential of chemicals
using naive Bayes classification models parameterized on the outcomes of QSAR models

Predicting anti-androgenic activity of bisphenols using molecular docking and quantitative structure-activity relationships

X Yang, H Liu, Q Yang, J Liu, J Chen, L Shi - Chemosphere, 2016 - Elsevier
… Both in vivo and in vitro assay indicated that bisphenols can inhibit the androgen … structures
of bisphenols are similar to BPA, whether they also could disturb the endocrine system

[HTML][HTML] … strength of bisphenol A analogues on human and rat 11β-hydroxysteroid dehydrogenase 1: 3D quantitative structure-activity relationship and in silico …

H Lu, S Wang, J Zheng, Y Zhu, Y Wang, H Li… - … and Environmental Safety, 2023 - Elsevier
… BPA analogues, we aimed to study the effects of these BPA analogues on human health.
In this study, we analyzed eleven BPA analogues and their effects on human liver 11β-HSD1 …

[HTML][HTML] … mode of action of human aromatase activity for azoles through quantum chemical descriptors-based regression and structure activity relationship modeling …

C Chayawan, C Toma, E Benfenati… - Molecules, 2020 - mdpi.com
… of the endocrine system. With regard to chemical safety and human health, azoles, which
are used as agrochemicals and pharmaceuticals, are potential endocrine disruptors due to …

Endocrine-disrupting activity of per-and polyfluoroalkyl substances: Exploring combined approaches of ligand and structure based modeling

S Kar, MS Sepúlveda, K Roy, J Leszczynski - Chemosphere, 2017 - Elsevier
… , in silico approaches, explicitly quantitative structure-activity relationship (QSAR) models
along with … with existing as well as future in vivo/in vitro methods to increase overall predictivity. …

Structure-Activity Modeling of Endocrine Disruptors

J Devillers - Endocrine Toxicology, 2016 - taylorfrancis.com
… In vivo and in vitro tests have been designed for detecting endocrine disruption effects, but …
and money, (quantitative) structure-activity relationship [(Q)SAR] models have been proposed …

Data-driven quantitative structureactivity relationship modeling for human carcinogenicity by chronic oral exposure

E Chung, DP Russo, HL Ciallella… - Environmental …, 2023 - ACS Publications
quantitative structureactivity relationship (QSAR) models. However, conventional QSAR
models … Efforts to bridge the gap between in vitro and in vivo activities require more advanced …

Effects of organochlorine pesticides on human and rat 17β-hydroxysteroid dehydrogenase 1 activity: Structure-activity relationship and in silico docking analysis

C Gong, S Chen, Y Tang, H Chen, J Xie, Y Lv… - The Journal of Steroid …, 2024 - Elsevier
… as endocrine disruptors, interfering with the normal functioning of the endocrine system. …
on human 17β-HSD1 activity, including their structure-activity relationship (SAR) and mode of …

Development of classification model and QSAR model for predicting binding affinity of endocrine disrupting chemicals to human sex hormone-binding globulin

H Liu, X Yang, R Lu - Chemosphere, 2016 - Elsevier
… In this study, we selected sex hormone-binding globulin (SHBG) and EDCs as a model system
… classification models and quantitative structure-activity relationship (QSAR) models. With …

Evaluation of OASIS QSAR Models Using ToxCast™ in Vitro Estrogen and Androgen Receptor Binding Data and Application in an Integrated Endocrine Screening …

B Bhhatarai, DM Wilson, PS Price… - Environmental …, 2016 - ehp.niehs.nih.gov
… Figure 4 Representative compounds for which in vivo and in vitro assay results are not …
receptor quantitative structure-activity relationship model, and the data were compiled from in vivo