Mapping the favourable character of intermolecular contacts
Structure-based methods including docking and scoring of ligands aim to select the best potential hits for in vitro assays by ranking them according to predicted binding affinities. Virtual screening is based on docking programs providing several poses of the ligand within a binding site and a score attributed to each pose.
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Quantitative and Qualitative Analyses of Symmetry Independent C–F⋯F–C Interaction and C-H⋯F–C Hydrogen Bonds in a Biologically Potent Isoquinoline Derivative: Insights from Charge Density Analysis
Intermolecular interactions offered by halogens are versatile, unpredictable, and mostly stabilizing. Among the halogens, the interactions offered by fluorine deserve special attention
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