Discovering new therapeutically active molecules is the ultimate destination in pharmaceutical research and development. Most drugs discovered are lipophilic and, hence, exhibit poor aqueous solubility, resulting in low bioavailability. Thus, there is a need to use various solubility enhancement techniques. Computational approaches enable the analysis of drug–carrier interactions or the numerous conformational changes in the carrier matrix that might establish an appropriate balance between cohesive and adhesive stability in a formulation. In this review, we discuss research approaches that provided molecular insight into drugs and their modifiers to unravel their solubility, stability, and bioavailability.

发现新的治疗活性分子是药物研发的最终目标。发现的大多数药物都是亲脂性的，因此水溶性差，导致生物利用度低。因此，需要使用各种溶解度增强技术。计算方法能够分析药物-载体相互作用或载体基质中的众多构象变化，这些变化可能会在制剂的内聚稳定性和粘附稳定性之间建立适当的平衡。在这篇综述中，我们讨论了为药物及其修饰剂提供分子洞察力的研究方法，以揭示其溶解度、稳定性和生物利用度。