Docking, Molecular Modelling, And Computational Studies

From hit detection to lead optimization and beyond, computational approaches have become an essential part of many drugs development programmes. The docking of small molecules to protein binding sites, for example, was pioneered in the early 1980s and is still a hot topic of research today. Docking is a method in molecular modelling that predicts the preferred orientation of one molecule to another when a ligand and a target are coupled to create a stable complex. Due to its capacity to anticipate the binding-conformation of small molecule ligands to the proper target binding site, molecular docking is one of the most commonly utilised strategies in structure-based drug design. In hit identification and lead optimization, computational techniques that 'dock' small compounds into the structures of macromolecular targets and 'score' their potential complementarity to binding sites are extensively used. Indeed, a number of medications, such as HIV protease inhibitors, have been strongly impacted by or developed using structure-based design and screening methodologies. Computational molecular modelling is a useful technique for delving into the mechanisms of molecular recognition between proteins and inhibitors, which can help researchers better understand and create new drugs to treat a variety of ailments.

• Molecular Docking
• Structure-Based Drug Design Strategies
• Computational Screening
• Software