Computational chemists have long been contributing to the hunt for new molecules with in silico approaches now firmly embedded within pharmaceutical and agrochemical companies. When the structure of a protein target associated with the disease is known, a virtual library of compounds can be docked into the binding site of the protein - virtual screening. This enables prioritising of compounds by their likelihood of binding allowing scientists to select the best candidates for a new target.
There are specific challenges around data output and speed that need to be addressed to enable ultra-large docking of such libraries. Such as, the volume of data generated and the timescale must be convenient and manageable for structure-based drug design programs.
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