For cancer targets, isocaryophyllene showed the highest potential as a ligand in the binding domains of pyruvate dehydrogenase kinase 3 (PDK3) (PDB ID: 1Y8O) and signal transducer and activator of transcription 3 (STAT3) (PDB ID: 6NJS), with glide scores of −6.4 and −6.0 kcal/mol, respectively. This evidence concerns the gene PDK3 and cancer.