Drug development involves multiple complex stages, from discovery to formulation and industrialization. Thermal analysis and calorimetry are very useful techniques to address the technical challenges of each stage. Early studies used X-ray crystallography and FMO calculations to analyze the molecular interactions between ligands and drug candidate compounds to predict drug efficacy and safety. In addition, in the process of formulation development, we examined the applicability of MD calculations and FMO calculations to methods to improve solubility and stability through the design of amorphous formulations. The method introduced in this paper provides more detailed information such as molecular interactions in addition to the thermal knowledge obtained so far. Computational chemistry methods will become increasingly important in drug development research, where new modalities such as cell therapy are rapidly advancing.