other · Zenodo (CERN European Organization for Nuclear Research)
NanoQSPR-Platform v1.0.0 is an interpretable quantitative structure-property relationship (QSPR) framework for predicting key performance properties of phytochemical nanoformulations. The platform provides models for encapsulation efficiency, release half-life, bioavailability, and 6-month stability, using 2D and 3D molecular descriptors derived from phytochemical structures. This release includes production-ready prediction models, source code, training and screening datasets, reproducible scripts, revision analyses, and supplementary materials. The models were developed on 200 experimentally characterized phytochemical compounds and evaluated using OECD-aligned validation practices, including cross-validation, applicability domain assessment, and SHAP-based interpretation. NanoQSPR-Platform is intended to support reproducible computational screening and mechanistic interpretation in the design of phytochemical nanodelivery systems.
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DOI: 10.5281/zenodo.19684614
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