Advances and Challenges in Protein-Ligand Docking
Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking b...
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| Format: | Article |
| Language: | English |
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MDPI AG
2010-08-01
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| Series: | International Journal of Molecular Sciences |
| Subjects: | |
| Online Access: | http://www.mdpi.com/1422-0067/11/8/3016/ |
| _version_ | 1811277922575581184 |
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| author | Xiaoqin Zou Sheng-You Huang |
| author_facet | Xiaoqin Zou Sheng-You Huang |
| author_sort | Xiaoqin Zou |
| collection | DOAJ |
| description | Molecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking because of its therapeutic applications in modern structure-based drug design. Here, we review the recent advances of protein flexibility, ligand sampling, and scoring functions—the three important aspects in protein-ligand docking. Challenges and possible future directions are discussed in the Conclusion. |
| first_indexed | 2024-04-13T00:25:33Z |
| format | Article |
| id | doaj.art-4899c8d846e6492f8d0fa2ffb7d4de0f |
| institution | Directory Open Access Journal |
| issn | 1422-0067 |
| language | English |
| last_indexed | 2024-04-13T00:25:33Z |
| publishDate | 2010-08-01 |
| publisher | MDPI AG |
| record_format | Article |
| series | International Journal of Molecular Sciences |
| spelling | doaj.art-4899c8d846e6492f8d0fa2ffb7d4de0f2022-12-22T03:10:37ZengMDPI AGInternational Journal of Molecular Sciences1422-00672010-08-011183016303410.3390/ijms11083016Advances and Challenges in Protein-Ligand DockingXiaoqin ZouSheng-You HuangMolecular docking is a widely-used computational tool for the study of molecular recognition, which aims to predict the binding mode and binding affinity of a complex formed by two or more constituent molecules with known structures. An important type of molecular docking is protein-ligand docking because of its therapeutic applications in modern structure-based drug design. Here, we review the recent advances of protein flexibility, ligand sampling, and scoring functions—the three important aspects in protein-ligand docking. Challenges and possible future directions are discussed in the Conclusion.http://www.mdpi.com/1422-0067/11/8/3016/protein flexibilityligand samplingscoring functionsmolecular dockingprotein-ligand interactions |
| spellingShingle | Xiaoqin Zou Sheng-You Huang Advances and Challenges in Protein-Ligand Docking International Journal of Molecular Sciences protein flexibility ligand sampling scoring functions molecular docking protein-ligand interactions |
| title | Advances and Challenges in Protein-Ligand Docking |
| title_full | Advances and Challenges in Protein-Ligand Docking |
| title_fullStr | Advances and Challenges in Protein-Ligand Docking |
| title_full_unstemmed | Advances and Challenges in Protein-Ligand Docking |
| title_short | Advances and Challenges in Protein-Ligand Docking |
| title_sort | advances and challenges in protein ligand docking |
| topic | protein flexibility ligand sampling scoring functions molecular docking protein-ligand interactions |
| url | http://www.mdpi.com/1422-0067/11/8/3016/ |
| work_keys_str_mv | AT xiaoqinzou advancesandchallengesinproteinliganddocking AT shengyouhuang advancesandchallengesinproteinliganddocking |