Protein modeling, ligand-protein docking, and visualization

With more and more protein structures being identified, as well as rapid developments in the pharmaceutical industry, computational biology is increasinglyplaying a vital role in biological data retrieval, analysis, and visualization. Cost-effective approaches to identify the docking potential betwe...

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Main Author: Lu, Bai Fang
Other Authors: Cai Yiyu
Format: Theses and Dissertations
Language:English
Published: 2010
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Online Access:https://hdl.handle.net/10356/41441
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Institution: Nanyang Technological University
Language: English
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spelling sg-ntu-dr.10356-414412023-03-11T17:10:13Z Protein modeling, ligand-protein docking, and visualization Lu, Bai Fang Cai Yiyu School of Mechanical and Aerospace Engineering DRNTU::Engineering::Mechanical engineering With more and more protein structures being identified, as well as rapid developments in the pharmaceutical industry, computational biology is increasinglyplaying a vital role in biological data retrieval, analysis, and visualization. Cost-effective approaches to identify the docking potential between proteins and ligands are highly desirable. Successful docking of ligands and proteins is the goal in a virtual screening process. The docking methods involve system representation, conformational searching and matching, and ranking mechanisms. Docking algorithms are typically very time consuming. But in the early stages of drug discovery, there is generally a need for a massive virtual screening process to identify potential drug candidates or pharmacophores. This motivates us to develop a ligand-protein docking algorithm with emphasis on high performance. DOCTOR OF PHILOSOPHY (MAE) 2010-07-05T04:29:10Z 2010-07-05T04:29:10Z 2008 2008 Thesis Lu, B. F. (2008). Protein modeling, ligand-protein docking, and visualization. Doctoral thesis, Nanyang Technological University, Singapore. https://hdl.handle.net/10356/41441 10.32657/10356/41441 en 153 p. application/pdf
institution Nanyang Technological University
building NTU Library
continent Asia
country Singapore
Singapore
content_provider NTU Library
collection DR-NTU
language English
topic DRNTU::Engineering::Mechanical engineering
spellingShingle DRNTU::Engineering::Mechanical engineering
Lu, Bai Fang
Protein modeling, ligand-protein docking, and visualization
description With more and more protein structures being identified, as well as rapid developments in the pharmaceutical industry, computational biology is increasinglyplaying a vital role in biological data retrieval, analysis, and visualization. Cost-effective approaches to identify the docking potential between proteins and ligands are highly desirable. Successful docking of ligands and proteins is the goal in a virtual screening process. The docking methods involve system representation, conformational searching and matching, and ranking mechanisms. Docking algorithms are typically very time consuming. But in the early stages of drug discovery, there is generally a need for a massive virtual screening process to identify potential drug candidates or pharmacophores. This motivates us to develop a ligand-protein docking algorithm with emphasis on high performance.
author2 Cai Yiyu
author_facet Cai Yiyu
Lu, Bai Fang
format Theses and Dissertations
author Lu, Bai Fang
author_sort Lu, Bai Fang
title Protein modeling, ligand-protein docking, and visualization
title_short Protein modeling, ligand-protein docking, and visualization
title_full Protein modeling, ligand-protein docking, and visualization
title_fullStr Protein modeling, ligand-protein docking, and visualization
title_full_unstemmed Protein modeling, ligand-protein docking, and visualization
title_sort protein modeling, ligand-protein docking, and visualization
publishDate 2010
url https://hdl.handle.net/10356/41441
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