Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery

The accuracy in the posing and scoring of low-affinity fragments is still a main challenge in fragment-based virtual screenings. The positive impact of including structural or predicted water molecules during docking on the docking performance is discussed frequently and is not conclusive so far. We...

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Autor principal:	Laura Almena Rodriguez (21008567) (author)
Altres autors:	Vera A. Spanke (22676216) (author), Christian Kersten (9215) (author)
Publicat:	2025
Matèries:	Biophysics Biochemistry Genetics Immunology Biological Sciences not elsewhere classified Chemical Sciences not elsewhere classified Information Systems not elsewhere classified vice versa </ comprehensive statistical evaluation binding sites occupied based virtual screenings based drug discovery fragment hit identification predicted water molecules multiple solvent models general positive impact docking tools turned fragment growing approaches water molecules positive impact fragment growing fragment redocking fragment docking template docking site prediction preferred combination pose prediction pharmacophore features main challenge larger ligands including structural including crystallographic implementing constraints docking tool docking performance docking fragments discussed frequently different targets corresponding lead consensus approach affinity fragments
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Solvent-Site Prediction for Fragment Docking and Its Implication on Fragment-Based Drug Discovery

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