Drug discovery is a complex, multifaceted process involving the identification of small molecules capable of interacting with specific biological targets to produce a therapeutic effect. Computer-aided drug design (CADD) tools allow for the reduction of the enormous complexity and cost of the traditional drug discovery pipeline . CADD can be broadly divided into two main techniques: structure-based and ligand-based. Structure-based drug design (SBDD) uses the knowledge of the three-dimensional structure of a target protein to guide the selection of molecules that can bind with high affinity and selectivity .