Beschreibung
Virtual screening refers to a range of in-silico techniques used to search large compound databases to select a smaller number of compounds for biological testing. Promising compounds are then docked to the protein or to the enzymes active site. Docking search algorithms generate poses (conformation, position and orientation) of the ligand within the active site, while scoring functions identify the most likely pose for an individual ligand and assign a priority order to a set of diverse ligands docked to the same protein, by estimate binding affinity. The aim of this book is to acquaint the reader with the possibilities of screening and docking of different ligands (drugs and pesticides) on the surface of different enzymes.
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