The systematic exploration of the chemical space and the identification of prospective therapeutic candidates are facilitated by constructing a library for drug screening, a critical element of drug development ( ). To enhance the probability of identifying active matches, choosing molecules that demonstrate a diverse array of structural characteristics is imperative. Furthermore, the design approach frequently employs computational techniques to predict the pharmacokinetic and pharmacodynamic properties of the medications, thereby enhancing the efficacy of the screening process. Consequently, these libraries can be implemented in various drug discovery methodologies, including structure-based, ligand-based, de novo drug development, and cheminformatics.