The effect of tightly-bound water molecules on scaffold diversity in computer-aided de novo ligand design of CDK2 inhibitors

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The effect of tightly-bound water molecules on scaffold diversity in computer-aided de novo ligand design of CDK2 inhibitors

We have determined the effects that tightly bound water molecules have on the de novo design of cyclin-dependent kinase-2 (CDK2) ligands. In particular, we have analyzed the impact of a specific structural water molecule on the chemical diversity and binding mode of ligands generated through a de no...

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Bibliographic Details
Main Authors:	Garcia-sosa, A., Mancera, Ricardo
Format:	Journal Article
Published:	Springer 2006
Subjects:	Structure-based - drug design Hydration Solvation CDK2
Online Access:	http://hdl.handle.net/20.500.11937/29203

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