AfroDiabDB (v1.2) is a standardized, open-access chemoinformatic database containing 248 unique plant-derived chemical entities curated from 51 African medicinal plants with documented antidiabetic activity.
Each compound entry is fully annotated with canonical SMILES, PubChem CIDs, plant taxonomic details, geographic distribution, reported biological target assays (e.g., alpha-glucosidase, alpha-amylase, DPP-4, PTP1B), and DOI references.
The dataset includes 37 computed computational parameters generated via RDKit, including molecular weight, LogP, TPSA, rotatable bonds, hydrogen bond donors/acceptors, fraction CSP3, ring counts, molar refractivity, QED drug-likeness scores, and multi-rule evaluation statuses (Lipinski Rule of Five, Veber rules, and Ghose filter). Additionally, a curated benchmark dataset of 19 FDA-approved antidiabetic drugs across 7 pharmacological classes is included for comparative chemical space profiling.
GitHub Repository:
github.com