ChalcoVina: Enhancing Molecular Docking Accuracy by Incorporating Chalcogen Bond-Aware Scoring
ChalcoVina is presented, an augmented molecular docking program based on AutoDock Vina that simultaneously evaluates intermolecular and intramolecular ChBs for the first time and can be a blueprint for other σ-hole-mediated interactions, facilitating the inclusion of more nonclassical interactions in SBDD.