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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Main Authors:	Xiaoqin Zou, Sheng-You Huang
Format:	Article
Language:	English
Published:	MDPI AG 2010-08-01
Series:	International Journal of Molecular Sciences
Subjects:	protein flexibility ligand sampling scoring functions molecular docking protein-ligand interactions
Online Access:	http://www.mdpi.com/1422-0067/11/8/3016/

id	doaj-4899c8d846e6492f8d0fa2ffb7d4de0f
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spelling	doaj-4899c8d846e6492f8d0fa2ffb7d4de0f2020-11-24T20:53:22ZengMDPI 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
collection	DOAJ
language	English
format	Article
sources	DOAJ
author	Xiaoqin Zou Sheng-You Huang
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
author_facet	Xiaoqin Zou Sheng-You Huang
author_sort	Xiaoqin Zou
title	Advances and Challenges in Protein-Ligand Docking
title_short	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_sort	advances and challenges in protein-ligand docking
publisher	MDPI AG
series	International Journal of Molecular Sciences
issn	1422-0067
publishDate	2010-08-01
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.
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
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Advances and Challenges in Protein-Ligand Docking

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