Computer-aided approach for search of phytomedicines with the required properties

Many pharmaceuticals developed on the basis of synthetic chemistry exhibit adverse effects and toxicity, which restricts their use in medical practice. Drug discovery from medicinal plants are often considered as a prospective leads for novel pharmaceuticals due to their mild biological action and less side effects and toxicity. Our computer program PASS (Prediction of Activity Spectra for Substances) predicts pharmacological activity profile on the basis of chemical structure (J. Comput. Aid. Molec. Des., 2002; 16:819; http://ibmc.msk.ru/PASS). PASS provides reasonable accuracy of predictions that was shown for…