Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

Including Tightly-Bound Water Molecules in de Novo Drug Design. Exemplification through the in Silico Generation of Poly(ADP-ribose)polymerase Ligands

Different strategies for the in silico generation of ligand molecules in the binding site of poly(ADP-ribose)-polymerase (PARP) were studied in order to observe the effect of the targeting and displacement of tightly bound water molecules. Several molecular scaffolds were identified as having bette...

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Bibliographic Details
Main Authors: Mancera, Ricardo, Garcia-Sosa, A., Firth-Clark, S.
Format: Journal Article
Published: American Chemical Society 2005
Subjects:
water
PARP
hydration
drug design
ligand-protein interactions
Online Access:http://hdl.handle.net/20.500.11937/18506

Internet

http://hdl.handle.net/20.500.11937/18506

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