AfroDiabDB (v1.3) is a standardized, FAIR-compliant chemoinformatics database containing plant-derived chemical entities curated from African medicinal flora with documented antidiabetic activity.
Release Notes (Version 1.3 Updates):
FAIR Multi-Format Data Provision: Includes full dataset exports in .xlsx, machine-readable .csv, and 3D-ready structure data file (.sdf) formats for molecular docking and chemoinformatic profiling.
Standardized Chemical Curation: Curated 248 occurrence records down to 202 unique standardized chemical structures with PubChem CID annotations, InChIKeys, and canonical SMILES.
Physicochemical Profiling: Includes 37 computed RDKit molecular descriptors (MW, LogP, TPSA, HBD, HBA, rotatable bonds, QED, drug-likeness rules).
Methodological Benchmarking: Features 9 high-resolution (300 DPI) publication-ready diagnostic figures mapping botanical taxonomy, plant parts, country distributions, descriptor distributions, Pearson correlations, and PCA chemical space comparison against Standard approved antidiabetic reference drugs.