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

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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Detalhes bibliográficos
Autor principal: Laura Almena Rodriguez (21008567) (author)
Outros Autores: Vera A. Spanke (22676216) (author), Christian Kersten (9215) (author)
Publicado em: 2025
Assuntos:
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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