Data · dataset · 2024
Ecotoxicological modelling of EDCs to Danio rerio via machine learning approach and toxicity study
Listed in ScienceDB
All the supplementary data has been uploaded which is completely related to our research article.
Description
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.
Links
Where it is published
- DOI doi.org/10.57760/sciencedb.15676 ↗
DOI / persistent id · from scidb cn
Catalogue records · 1
- OAI-PMH record scidb.cn/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=10.57760%2… ↗
metadata API · from scidb cn
Topics
- From keywords
- Chemistry · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Cheminformatics and quantitative structure-activity relationships 78% · Simulation 75%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| ScienceDB | 10.57760/sciencedb.15676 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].anzsrc:field:340404 | enrichment · scidb cn | taxonomy-embedding@1.0.0 | title+keywords+description (78%) |
| concepts[field].local:field:chemistry | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:engineering | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:humanities | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[field].local:field:social-science | mapping · scidb cn | connector:scidb_cn@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · scidb cn | keyword-concept-rules@1.0.0 | title+description (75%) |
| description | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/description |
| license | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/rights |
| publication_date | source · scidb cn | connector:scidb_cn@1.0.0 | |
| title | source · scidb cn | connector:scidb_cn@1.0.0 | /metadata/dc/title |