Medicinal plants are an important source of diverse bioactive compounds and continue to play a significant role in natural-product research and drug discovery. This 3-day virtual hands-on workshop introduces participants to computational phytomedicine and will learn how to select a medicinal plant, identify its major phytochemicals, validate reported compounds using scientific literature, and retrieve relevant molecular information. The workshop will then cover ADME and drug-likeness profiling, including physicochemical properties, gastrointestinal absorption, blood-brain barrier permeability, bioavailability, and structural alerts. Participants will also evaluate key toxicity endpoints such as LD50, hepatotoxicity, mutagenicity, carcinogenicity, cytotoxicity, and organ toxicity. By integrating phytochemical, pharmacokinetic, and safety data, participants will systematically compare compounds and prioritize phytochemical leads with more favorable profiles for further research and therapeutic development.