Running Ultra-Large Gold Docking Jobs on Cloud Resources
White Paper Apr 07, 2021
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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