2026-10-14T00:52:08Z https://www.scidb.cn/oai

10.57760/sciencedb.15676 2024-02-21T14:45:10Z

2024-02-21 Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study doi:10.57760/sciencedb.15676 en All the supplementary data has been uploaded which is completely related to our research article. The data suggests about the information of collected data set, descriptor calculation and selection of descriptors for further QSAR model development. The model validation graphical representation is explained as a applicability domain analysis and Golbarikh and Tropsha's parameters. Based on the developed model the unknown compounds' toxicity was predicted. The high toxicity showing compounds were confirmed by molecular docking and dynamic simulation study. Finally, experimental zebrafish toxicity experiment was carried out to validate the developed QSAR model. Quantitative structure-activity relationship (QSAR); Endocrine disrupting chemicals (EDCs); Zebrafish sex hormone binding globulin (zfSHBG); Molecular docking; Molecular dynamic simulation (MDS) Gopal Italiya Sangeetha Subramanian PUBLIC https://creativecommons.org/publicdomain/zero/1.0/ dataset Science Data Bank