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Journal of Chemical Information and Modeling, 2023
Molecular docking is a standard technique in structure-based drug design (SBDD). It aims to predict the 3D structure of a small molecule in the binding site of a receptor (often a protein). Despite being a common technique, it often necessitates multiple tools and involves manual steps. Here, we present the JAMDA preprocessing and docking workflow that
Florian Flachsenberg +3 more
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Molecular docking is a standard technique in structure-based drug design (SBDD). It aims to predict the 3D structure of a small molecule in the binding site of a receptor (often a protein). Despite being a common technique, it often necessitates multiple tools and involves manual steps. Here, we present the JAMDA preprocessing and docking workflow that
Florian Flachsenberg +3 more
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2006 International Conference of the IEEE Engineering in Medicine and Biology Society, 2006
In this paper, we propose two architectures for curating PDB data to improve its quality. The first one, PDB Data Curation System, is developed by adding two parts, Checking Filter and Curation Engine, between User Interface and Database. This architecture supports the basic PDB data curation.
Yanchao, Wang, Rajshekhar, Sunderraman
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In this paper, we propose two architectures for curating PDB data to improve its quality. The first one, PDB Data Curation System, is developed by adding two parts, Checking Filter and Curation Engine, between User Interface and Database. This architecture supports the basic PDB data curation.
Yanchao, Wang, Rajshekhar, Sunderraman
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Nature Biotechnology, 2007
The Brookhaven Protein Data Bank was once a pioneering database, but its organization of structural data is now outdated and in need of an upgrade.
Schierz, Amanda C. +2 more
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The Brookhaven Protein Data Bank was once a pioneering database, but its organization of structural data is now outdated and in need of an upgrade.
Schierz, Amanda C. +2 more
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Building a Structured PDB: The RS-PDB Database
2006 International Conference of the IEEE Engineering in Medicine and Biology Society, 2006A method for automatically analyzing structures deposited in the Protein Data Bank is presented. The method is capable to detect missing atoms, bond length deviations, atom bumps and to correctly identify protein-ligand complexes. The results are organized into a database, called the Rich Structure PDB (RS-PDB in short) from which one can easily select
Zoltán, Szabadka, Vince, Grolmusz
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Proceedings of the 45th annual southeast regional conference, 2007
The Protein Data Bank (PDB) was established in 1971 as a repository for macromolecular crystal structure data. Recent development of high throughput structural genomic technologies has produced massive quantities of data, and the amount of macromolecular structure data is increasing exponentially.
Edward E. Pryor, Jacquelyn S. Fetrow
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The Protein Data Bank (PDB) was established in 1971 as a repository for macromolecular crystal structure data. Recent development of high throughput structural genomic technologies has produced massive quantities of data, and the amount of macromolecular structure data is increasing exponentially.
Edward E. Pryor, Jacquelyn S. Fetrow
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Journal of Molecular Biology, 2023
Molecular modeling and simulation play important roles in biomedical research as they provide molecular-level insight into the underlying mechanisms of biological functions that are difficult to elucidate only with experiments. CHARMM-GUI (https://charmm-gui.org) is a web-based cyberinfrastructure that is widely used to generate various molecular ...
Sang-Jun Park +4 more
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Molecular modeling and simulation play important roles in biomedical research as they provide molecular-level insight into the underlying mechanisms of biological functions that are difficult to elucidate only with experiments. CHARMM-GUI (https://charmm-gui.org) is a web-based cyberinfrastructure that is widely used to generate various molecular ...
Sang-Jun Park +4 more
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Вопросы устойчивого развития общества, 2022
Вопросы устойчивого развития общества, Выпуск 2 (9 мкрнп ...
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Вопросы устойчивого развития общества, Выпуск 2 (9 мкрнп ...
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