The invention relates to the technical field of drug research and development, and discloses a drug development system based on artificial intelligence, which comprises a machine intelligent module, an expert intelligent module and a big data platform module, wherein the machine intelligent module is based on AIDD and CADD, and the machine intelligent module comprises a molecule creation unit, a molecule exploration unit, a molecule modification unit, a molecule evaluation unit, a molecule screening unit, a molecule synthesis unit, a molecule interaction unit and a molecule data mining unit. According to the drug development system based on artificial intelligence, based on the AI technology, starting from drug molecules, virtual drug molecules are created and explored through a computer, a big data platform is used for training AI, and molecular structures, characteristics and functions of compounds and possible toxic and side effects are found; molecule screening and structural modification are performed through a machine intelligence, so that drug molecules which are low in toxicity, safe and effective in quality and high in development value are researched and developed, the development success rate of new drugs is increased, and the development cycle of the new drugs is shortened.