natural-product-scout

Screening processed PubChem phytochemical–target interaction CSVs identifies natural product phytochemicals that potentially target oral mucositis relevant proteins. It cross-references gene and target relevance to produce ranked candidates with supporting plant provenance for drug repurposing.

ChemBL natural product property data provides physicochemical drug-likeness proxies used to filter and rank phytochemical candidates by topical viability. This ensures selected compounds meet therapeutic suitability criteria for oral mucositis treatment.

Required inputs include processed PubChem phytochemical–target interaction CSVs, ChemBL natural product property data, and IMPPAT or MedPlant therapeutic-use tables. These datasets supply the compound interactions, physicochemical properties, and plant provenance needed for target screening.

Mapping hit compounds back to source plants using IMPPAT validates relevance by cross-referencing therapeutic-use tables from IMPPAT and MedPlant. This aligns identified phytochemicals with existing evidence for stomatitis and oral mucositis treatment.

Ranking multi-target phytochemicals for lead generation involves applying filters for multi-target coverage, natural product drug-likeness proxies, and topical viability. This produces a prioritized shortlist of candidates targeting OM-relevant proteins for further evaluation.

Limitations include dependence on pre-processed PubChem and ChemBL data availability for compound–target interactions. Results are restricted to the phytochemical properties and therapeutic-use evidence already captured in existing project database files.