Revisiting De Novo drug design : receptor based pharmacophore screening
De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling pr...
| Main Authors: | , , |
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| Other Authors: | |
| Format: | Journal Article |
| Language: | English |
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2015
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| Online Access: | https://hdl.handle.net/10356/106721 http://hdl.handle.net/10220/25112 |
| _version_ | 1811683695662202880 |
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| author | Yoon, Ho Sup Amaravadhi, Harikishore Baek, Kwanghee |
| author2 | School of Biological Sciences |
| author_facet | School of Biological Sciences Yoon, Ho Sup Amaravadhi, Harikishore Baek, Kwanghee |
| author_sort | Yoon, Ho Sup |
| collection | NTU |
| description | De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling programs have enhanced the ability of early programs such as LUDI or Pocket that not only identify the key interactions or hot spots at the suspected binding site, but also and convert these hot spots into three-dimensional search queries and virtual screening of the property filtered synthetic libraries. Together with molecular docking studies and consensus scoring schemes they would enrich the lead identification processes. In this review, we discuss the ligand and receptor based de novo drug design approaches with selected examples. |
| first_indexed | 2024-10-01T04:16:49Z |
| format | Journal Article |
| id | ntu-10356/106721 |
| institution | Nanyang Technological University |
| language | English |
| last_indexed | 2024-10-01T04:16:49Z |
| publishDate | 2015 |
| record_format | dspace |
| spelling | ntu-10356/1067212023-02-28T17:05:23Z Revisiting De Novo drug design : receptor based pharmacophore screening Yoon, Ho Sup Amaravadhi, Harikishore Baek, Kwanghee School of Biological Sciences DRNTU::Science::Medicine De novo drug design methods such as receptor or protein based pharmacophore modeling present a unique opportunity to generate novel ligands by employing the potential binding sites even when no explicit ligand information is known for a particular target. Recent developments in molecular modeling programs have enhanced the ability of early programs such as LUDI or Pocket that not only identify the key interactions or hot spots at the suspected binding site, but also and convert these hot spots into three-dimensional search queries and virtual screening of the property filtered synthetic libraries. Together with molecular docking studies and consensus scoring schemes they would enrich the lead identification processes. In this review, we discuss the ligand and receptor based de novo drug design approaches with selected examples. Accepted version 2015-02-26T04:28:21Z 2019-12-06T22:16:56Z 2015-02-26T04:28:21Z 2019-12-06T22:16:56Z 2014 2014 Journal Article Amaravadhi, H., Baek, K., & Yoon, H. S. (2014). Revisiting De Novo drug design : receptor based pharmacophore screening. Current topics in medicinal chemistry, 14(16), 1890-1898. 1568-0266 https://hdl.handle.net/10356/106721 http://hdl.handle.net/10220/25112 10.2174/1568026614666140929115506 en Current topics in medicinal chemistry © 2014 Bentham Science Publishers. This is the author created version of a work that has been peer reviewed and accepted for publication by Current Topics in Medicinal Chemistry, Bentham Science Publishers. It incorporates referee’s comments but changes resulting from the publishing process, such as copyediting, structural formatting, may not be reflected in this document. The published version is available at: [http://dx.doi.org/10.2174/1568026614666140929115506]. 19 p. application/pdf |
| spellingShingle | DRNTU::Science::Medicine Yoon, Ho Sup Amaravadhi, Harikishore Baek, Kwanghee Revisiting De Novo drug design : receptor based pharmacophore screening |
| title | Revisiting De Novo drug design : receptor based pharmacophore screening |
| title_full | Revisiting De Novo drug design : receptor based pharmacophore screening |
| title_fullStr | Revisiting De Novo drug design : receptor based pharmacophore screening |
| title_full_unstemmed | Revisiting De Novo drug design : receptor based pharmacophore screening |
| title_short | Revisiting De Novo drug design : receptor based pharmacophore screening |
| title_sort | revisiting de novo drug design receptor based pharmacophore screening |
| topic | DRNTU::Science::Medicine |
| url | https://hdl.handle.net/10356/106721 http://hdl.handle.net/10220/25112 |
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