The purpose of this study was to analyze the competitive situation of the cheminformatics industry using Porter’s competitive model and to determine the priority and weight of each competitive force in this industry. In addition to qualitative analysis of data collected from library surveys and the Delphi method, multicriteria decision-making techniques (MCDM) were used to determine the rank and weight of forces (criteria). A preference judgment questionnaire was used to collect data. This researcher-made questionnaire was sent to cheminformatics specialists in Iran. Using the process of hierarchical analysis (AHP), Porter's competitive forces in this industry were investigated. The criteria, subcriteria, alternatives, and relation between them were drawn using the analytical decision tree model. Then, the priority and weight of each force were calculated. Then, the effect of each force on each other was investigated. The results showed that the decision-making priorities of cheminformatics industry managers in the competitive market concerning the management of competitive forces of the Porter model are as follows: (1) competitive rivalry condition between current competitors, (2) the threat of the entry of alternative products (the threat of substitutes), (3) the threat of new entrants (potential competitors), (4) the bargaining power of customers, and (5) the bargaining power of suppliers. We concluded that due to the prevailing economic conditions, companies active in the field of cheminformatics in the present study, to ensure profitability, should prioritize the competitive situation between competitors and consider this priority in strategic planning. Finally, we recommend that the present study be repeated in other countries and companies active in this industry.