The paper is a review of the literature on molecular modeling, with particular emphasis on the use of modern in silico methods in the early stages of designing new medical substances. Its purpose is to discuss the significance and justification of using computer software in the process of creating new drugs. Therefore, the stages through which a compound must pass so that it can be considered as a good drug candidate were presented, and the subsequent stages in the process of searching for substances using molecular modeling methods were discussed. It has been demonstrated that molecular modeling can be a useful tool in the process of designing medicinal substances, as well as an important factor reducing the costs and shortening the time spent researching a new drug. Due to the considerable effectiveness of computer methods, work should be carried out in their further development.