Drugs exert their therapeutic effects by binding to specific biomolecular targets, typically proteins, and modulating their function, thereby inhibiting or restoring processes relevant for the treatment of various diseases. The initial step in the drug discovery pipeline involves identifying molecules binding to a target of interest with high affinity and specificity , making accurate prediction of both crucial for drug development . Binding affinity, which reflects the strength of the interaction between a drug and its protein target, is commonly expressed in terms of dissociation constant (Kd), measurable via a plethora of experimental techniques . However, these techniques are usually time-consuming and resource intensive , , especially at high throughput rates required to explore vast chemical spaces . Consequently, in-silico screening methods have gained significant momentum, especially in the recent years .