A novel method for erbB-2 kinase inhibition by compounds identifies through computational modeling and data processing and/or rational and de novo drug design is provided the compounds bind erbB-2 kinase molecules and which can be used as erbB-2 kinase agonists or antagonists. These compounds are useful especially in the treatment of cancer, particularly breast cancer, and can be used alone or in combination with other chemotherapeutic agents, particularly with hercetin, a humanized anti-HER-2 antibody, or with radiation therapy. A specific compound which is exemplified is "compound B17"=methyl-(p-nitrophenyl)-2-propynoate.