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...
| Main Authors: | , |
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| Format: | Journal Article |
| Published: |
Springer
2006
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| Subjects: | |
| Online Access: | http://hdl.handle.net/20.500.11937/29203 |