De novo drug design aims to generate molecules from scratch that possess specific
chemical and pharmacological properties. We present a computational approach utilizing …

Suzuki cross-coupling reactions are considered a valuable tool for constructing carbon–
carbon bonds in small molecule drug discovery. However, the synthesis of chemical matter …

Rational structure-based drug design relies on accurate predictions of protein–ligand
binding affinity from structural molecular information. Although deep learning-based …

Leveraging the increasing volume of chemical reaction data can enhance synthesis
planning and improve suc-cess rates. However, machine learning applications for …