Computational Method for Drug Target Search and Application in Drug Discovery
Ligand-protein inverse docking has recently been introduced as a computer method for identification of potential protein targets of a drug. A protein structure database is searched to find proteins to which a drug can bind or weakly bind. Examples of potential applications of this method in facilita...
| Main Authors: | , , |
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| Format: | Article |
| Language: | en_US |
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2003
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| Online Access: | http://hdl.handle.net/1721.1/3777 |
| _version_ | 1826190872345051136 |
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| author | Chen, Yuzong Li, Zerong Ung, C.Y. |
| author_facet | Chen, Yuzong Li, Zerong Ung, C.Y. |
| author_sort | Chen, Yuzong |
| collection | MIT |
| description | Ligand-protein inverse docking has recently been introduced as a computer method for identification of potential protein targets of a drug. A protein structure database is searched to find proteins to which a drug can bind or weakly bind. Examples of potential applications of this method in facilitating drug discovery include: (1) identification of unknown and secondary therapeutic targets of a drug, (2) prediction of potential toxicity and side effect of an investigative drug, and (3) probing molecular mechanism of bioactive herbal compounds such as those extracted from plants used in traditional medicines. This method and recent results on its applications in solving various drug discovery problems are reviewed. |
| first_indexed | 2024-09-23T08:46:53Z |
| format | Article |
| id | mit-1721.1/3777 |
| institution | Massachusetts Institute of Technology |
| language | en_US |
| last_indexed | 2024-09-23T08:46:53Z |
| publishDate | 2003 |
| record_format | dspace |
| spelling | mit-1721.1/37772019-04-10T07:30:52Z Computational Method for Drug Target Search and Application in Drug Discovery Chen, Yuzong Li, Zerong Ung, C.Y. drug binding computer-aided drug design ligand-protein interactions molecular modeling adverse drug reactions therapeutic effects medicinal plant drug natural product Ligand-protein inverse docking has recently been introduced as a computer method for identification of potential protein targets of a drug. A protein structure database is searched to find proteins to which a drug can bind or weakly bind. Examples of potential applications of this method in facilitating drug discovery include: (1) identification of unknown and secondary therapeutic targets of a drug, (2) prediction of potential toxicity and side effect of an investigative drug, and (3) probing molecular mechanism of bioactive herbal compounds such as those extracted from plants used in traditional medicines. This method and recent results on its applications in solving various drug discovery problems are reviewed. Singapore-MIT Alliance (SMA) 2003-12-08T15:06:17Z 2003-12-08T15:06:17Z 2003-01 Article http://hdl.handle.net/1721.1/3777 en_US Molecular Engineering of Biological and Chemical Systems (MEBCS); 166675 bytes application/pdf application/pdf |
| spellingShingle | drug binding computer-aided drug design ligand-protein interactions molecular modeling adverse drug reactions therapeutic effects medicinal plant drug natural product Chen, Yuzong Li, Zerong Ung, C.Y. Computational Method for Drug Target Search and Application in Drug Discovery |
| title | Computational Method for Drug Target Search and Application in Drug Discovery |
| title_full | Computational Method for Drug Target Search and Application in Drug Discovery |
| title_fullStr | Computational Method for Drug Target Search and Application in Drug Discovery |
| title_full_unstemmed | Computational Method for Drug Target Search and Application in Drug Discovery |
| title_short | Computational Method for Drug Target Search and Application in Drug Discovery |
| title_sort | computational method for drug target search and application in drug discovery |
| topic | drug binding computer-aided drug design ligand-protein interactions molecular modeling adverse drug reactions therapeutic effects medicinal plant drug natural product |
| url | http://hdl.handle.net/1721.1/3777 |
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