Data · dataset · 2026
Supporting Information: Integrated Machine Learning, QSAR, SHAP, and Molecular Dynamics Pipeline for Peptide Activity Analysis
Listed in Teesside University Research Data Repository
This repository contains the comprehensive computational workflow, source code, input datasets, and output results for the identification, evaluation, and modeling of active peptides.
Description
The analytical pipeline integrates multi-criteria decision-making (MCDM), Quantitative Structure-Activity Relationship (QSAR) machine learning modeling, SHAP-based interpretability, and Molecular Dynamics (MD) simulation trajectory analysis.
Links
Where it is published
- DOI doi.org/10.17632/3yhgz8bdsv.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
- Computer Science & AI · Earth & Environmental Science · Life Sciences · Machine learning
- Inferred from text
- Simulation 75%
Provenance · 1 source records, 10 field assertions
| Source | Key | Last seen | Raw |
|---|---|---|---|
| Teesside University Research Data Repository | oai:data.mendeley.com/3yhgz8bdsv.1 | 15 h 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:group:4611 | mapping · researchdata tees ac uk | vocabulary-mapper@1.0.0 | keywords['Machine Learning'] |
| concepts[field].local:field:computer-science-ai | 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:life-sciences | mapping · researchdata tees ac uk | connector:researchdata_tees_ac_uk@1.0.0 | |
| concepts[method].local:method:simulation | enrichment · researchdata tees ac uk | keyword-concept-rules@1.0.0 | title+description (75%) |
| 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 |