Data · dataset · 2025
Data for: Controlling the biologically-relevant reactivity in coumarin derivatives: from antioxidant to prooxidant to DNA toxicity, by Andrian et al.
Listed in Teesside University Research Data Repository
The open data folder contains: 1.
Description
Gaussian outputs are available as ”Cx_output”. These files can be opened with Notepad to view the general log, or with Gaussian to explore the optimized structure. 2.
Docking files are available. In the folders titled ”Cx_protein” the .dlg file can be found. This file can be opened in Autodock Tools to explore the binding sites, conformations and affinities.
Read the rest (1 more)
The receptor file used is available in the same folder. 3. PDBQT files- can be opened in ChimeraX. 4. Labels C6 and C7 are used for compounds 3a and 3b in the manuscript that this dataset accompanies.
Links
Where it is published
- DOI doi.org/10.17632/kvbhc8yr2g.1 ↗
DOI / persistent id · from researchdata tees ac uk
Catalogue records · 1
- OAI-PMH record data.mendeley.com/oai?verb=GetRecord&metadataPrefix=oai_dc&identifier=oai%3Adata… ↗
metadata API · from researchdata tees ac uk
Topics
- From keywords
- Chemistry · Density functional theory · Earth & Environmental Science · Engineering · Humanities · Life Sciences · Social Science
- Inferred from text
- Cheminformatics and quantitative structure-activity relationships 76%
Provenance · 1 source records, 13 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/kvbhc8yr2g.1 | 11 d ago | JSON v1 |
| Field | Assertion | Extractor | Evidence |
|---|---|---|---|
| access_level | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].anzsrc:field:340404 | enrichment · researchdata tees ac uk | taxonomy-embedding@1.0.0 | title+keywords+description (76%) |
| concepts[field].local:field:chemistry | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:earth-environmental | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:engineering | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:humanities | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[field].local:field:social-science | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:dft | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Density Functional Theory'] |
| description | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/description |
| license | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/rights |
| publication_date | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| title | source · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | /metadata/dc/title |