Curated plant-phytochemical library and compound-status datasets for cheminformatics screening of medicinal plants used in venereal-disease management

Abstract This dataset contains source files supporting the phytochemical curation and cheminformatics-screening component of a thesis on medicinal plants used for venereal-disease management. The archive includes three Excel workbooks comprising a curated whole-library plant-compound dataset, a non-redundant phytochemical library selected for molecular docking, and a compound-status table documenting inclusion, exclusion, and curation outcomes. The dataset supports transparency, reproducibility, and traceability of the phytochemical-selection workflow. Methodological description The dataset was generated by compiling phytochemical records for medicinal plant species documented in the ethnobotanical component of the thesis. Compound information was curated from phytochemical and chemical databases, including Dr Duke, NMPP-DB, IMPPAT, PubChem, and PlantaeDB where applicable. Records were standardised to harmonise plant species, compound names, molecular weights, molecular formulae, phytochemical classes, source databases, and PubChem-linked annotations. The curated whole-library dataset was subsequently filtered to identify non-redundant compounds with valid molecular-weight and molecular-formula information for downstream structure-based screening. Compounds were then classified according to their curation status, including compounds retained for docking, vague compound entries, compounds not found, and entries considered not applicable for molecular docking. These files provide the traceable numerical and categorical basis for Supplementary Tables ST4.1-ST4.3 of the thesis. File description ST4.1_forST3_wholeLibrary_plant-compound_dataset.xlsx: Comprehensive curated plant-compound library compiled from surveyed medicinal plant species and phytochemical databases. It includes family, plant species, plant part, ethnobotanical uses, biological activity, phytochemical name, phytochemical class, pharmacological activity, source database, molecular weight, molecular formula, and IUPAC name. ST4.2_forST4_unique_compounds_docking.xlsx: Non-redundant phytochemical library selected for molecular docking. It contains 1,593 unique compounds with valid molecular-weight and molecular-formula information, together with mapped source plants. ST4.3_forST5_unique_compounds_status_table.xlsx: Compound-status tracking table for the docking workflow. It documents compounds retained for docking and compounds excluded or flagged as vague, not found, or not applicable.