Molecular modeling of hydration in drug design
The accurate prediction of the binding mode and affinity of a drug molecule to its putative receptor is crucial for successful drug design and optimization. Modeling the role of the aqueous solvent in ligand-protein interactions is one of the key components. Three main computational techniques have...
| Main Author: | |
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| Format: | Journal Article |
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Current Drugs Ltd.
2007
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| Online Access: | http://hdl.handle.net/20.500.11937/31966 |
| _version_ | 1848753531362738176 |
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| author | Mancera, Ricardo |
| author_facet | Mancera, Ricardo |
| author_sort | Mancera, Ricardo |
| building | Curtin Institutional Repository |
| collection | Online Access |
| description | The accurate prediction of the binding mode and affinity of a drug molecule to its putative receptor is crucial for successful drug design and optimization. Modeling the role of the aqueous solvent in ligand-protein interactions is one of the key components. Three main computational techniques have been developed to model hydration: free energy methods, ligandprotein docking and scoring, and the explicit inclusion of tightly bound water molecules in modeling. This reviewprovides a summary of the most recent developments in these approaches used for the molecular modeling of hydration effects in the context of computational structure-based drug design methods. |
| first_indexed | 2025-11-14T08:26:00Z |
| format | Journal Article |
| id | curtin-20.500.11937-31966 |
| institution | Curtin University Malaysia |
| institution_category | Local University |
| last_indexed | 2025-11-14T08:26:00Z |
| publishDate | 2007 |
| publisher | Current Drugs Ltd. |
| recordtype | eprints |
| repository_type | Digital Repository |
| spelling | curtin-20.500.11937-319662017-01-30T13:28:27Z Molecular modeling of hydration in drug design Mancera, Ricardo The accurate prediction of the binding mode and affinity of a drug molecule to its putative receptor is crucial for successful drug design and optimization. Modeling the role of the aqueous solvent in ligand-protein interactions is one of the key components. Three main computational techniques have been developed to model hydration: free energy methods, ligandprotein docking and scoring, and the explicit inclusion of tightly bound water molecules in modeling. This reviewprovides a summary of the most recent developments in these approaches used for the molecular modeling of hydration effects in the context of computational structure-based drug design methods. 2007 Journal Article http://hdl.handle.net/20.500.11937/31966 Current Drugs Ltd. restricted |
| spellingShingle | Mancera, Ricardo Molecular modeling of hydration in drug design |
| title | Molecular modeling of hydration in drug design |
| title_full | Molecular modeling of hydration in drug design |
| title_fullStr | Molecular modeling of hydration in drug design |
| title_full_unstemmed | Molecular modeling of hydration in drug design |
| title_short | Molecular modeling of hydration in drug design |
| title_sort | molecular modeling of hydration in drug design |
| url | http://hdl.handle.net/20.500.11937/31966 |