Hydration {is a|is really a|is actually a|can be a|is often a|is usually a} {key|important|crucial|essential} player in protein-ligand association. No computational {method|technique|approach|strategy|system|process} for modeling hydration has so far {consistently|regularly} {improved|enhanced} the scoring {performance|overall performance|efficiency|functionality} of docking approaches. {Using|Utilizing|Making use of|Employing|Working with|Applying} molecular dynamics on {thousands of|a large number of|a huge number of} proteins in conjunction with {modern|contemporary|modern day} deep {learning|studying|understanding|finding out|mastering} approaches {allowed|permitted} the {successful|effective|productive|profitable|prosperous|thriving} modeling of hydration {during|throughout|in the course of|for the duration of|through} scoring of protein-ligand binding poses. This on-the-fly inclusion of hydration {information|info|details|data|facts|information and facts} resulted in unprecedented accuracy in binding pose prediction.Big-data analytics {based|primarily based} on relevance deduced {from the|in the} {trained|educated} neural networkrevealed that the {correct|right|appropriate} prediction of binding poses {depends on|depends upon|is determined by|is dependent upon|will depend on} {three|3} {essential|important|crucial|vital|necessary|critical} pillars of hydration, i.e. water-mediated interactions, desolvation, and enthalpically {stable|steady} water layers {around|about} the bound ligand. The latter {form|type|kind} of hydration {may|might|could|may possibly|may well|may perhaps} open new avenues for optimizing ligands for diverse protein targets. 6-Chloro-5H-benzo[a]phenoxazin-5-one In stock 4-(4-Bromophenyl)-1-methyl-1H-pyrazole Order PMID:23537004
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