Molecular docking methods generate bound conformations of a ligand within a rigid binding pocket and then rank the poses using a scoring function to estimate the binding affinity . Despite its simplicity, docking has shown great potential to identify active molecules from vast backgrounds of inactive compounds , , with its impact extending across numerous therapeutic areas. A notable example is the work of Manglik et al., in which docking was used to screen over 3 million molecules against the μ-opioid receptor (μOR), leading to the discovery of PZM21, a G protein-biased μOR agonist . This compound not only demonstrated remarkable analgesic efficacy but also lacked the severe side effects associated with traditional opioids, marking a significant milestone in pain management. Beyond its therapeutic promise, PZM21 exemplifies a new class of μOR agonists with enhanced specificity . Zernov et al., for instance, discovered an anti-Alzheimer's compound targeting the transient receptor potential cation channel 6, with in-vitro studies confirming its efficacy, stability, and target specificity without adverse effects . Docking has also been key in identifying treatments for infectious diseases. studies aiming to identify selective MT1 ligands, few have demonstrated significant selectivity , . Interestingly, docking identified a novel chemotype with selective MT1 agonist activity, later validated experimentally, underscoring the robustness of docking in discovering new chemical scaffolds for neurological disorders . Additionally, Fink et al. identified promising α2A-adrenergic receptor (α2AAR) agonists with fewer adverse effects compared to earlier treatments. Screening over 300 million compounds via docking, their findings were corroborated through experimental validation, confirming both the efficacy and favorable pharmacokinetics of these compounds . These studies underscore the vital role of docking in advancing drug discovery.