SCOPE, Structure-based compound optimization prioritization and evolution is an innovation from VLife to overcome challenges in lead optimization. SCOPE provides the user a way to address known problems like poor correlation between energy and activity, insensitive docking scoring functions for molecule prioritization and insufficient clues in ligand design for improvement in activity. SCOPE smartly understands the information after docking to identify key residues in the active site that are involved in modulating the activity of a series of molecules. SCOPE utilizes residue-wise ligand interactions to build a quantitative model to understand the relative importance of active site residues influencing the activity.
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