About: Protein–ligand docking

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Protein–ligand docking is a molecular modelling technique. The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select likely drug candidates. There has been rapid development in computational ability to determine protein structure with programs such as AlphaFold, and the demand for the corresponding protein-ligand docking predictions is driving implementation of software that can find accurate models. Once the protein folding can be predicted accurately along with how the ligands of various structures will bind to the

Attributes	Values
rdf:type	topical concept
rdfs:label	タンパク質-リガンドドッキング (ja) Protein–ligand docking (en)
rdfs:comment	タンパク質-リガンドドッキング（タンパクしつ-リガンドドッキング、英: Protein-ligand docking）は、分子モデリング技術である。タンパク質-リガンドドッキングの目的は、リガンド（低分子）がタンパク質受容体や酵素に結合したときの位置や配向を予測することである。製薬研究では、様々な目的のためにドッキング技術を採用していて、特に薬剤候補を選択するために、利用可能な化学物質の大規模データベースのバーチャルスクリーニングで顕著である。タンパク質と相互作用する低分子またはペプチドの部位、形状、エネルギーを計算するいくつかのタンパク質-リガンド・ドッキング・ソフトウェア・アプリケーションが利用可能である (AutoDock、AutoDock Vina、rDock、FlexAID、Molecular Operating Environment、Glideなど)。 (ja) Protein–ligand docking is a molecular modelling technique. The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select likely drug candidates. There has been rapid development in computational ability to determine protein structure with programs such as AlphaFold, and the demand for the corresponding protein-ligand docking predictions is driving implementation of software that can find accurate models. Once the protein folding can be predicted accurately along with how the ligands of various structures will bind to the (en)
dcterms:subject	Cheminformatics Molecular modelling Computational chemistry
Wikipage page ID	5702698 (xsd:integer)
Wikipage revision ID	1123035357 (xsd:integer)
Link from a Wikipage to another Wikipage	Schrödinger (company) List of protein-ligand docking software Ligand (biochemistry) Cheminformatics Pruned tree Molecular Operating Environment AutoDock Docking (molecular) AlphaFold Protein Receptor (biochemistry) Molecular modelling Computational chemistry Coarse-grained modeling RDock X-ray crystallography Scoring functions for docking Root-mean-square deviation of atomic positions FlexAID Virtual screening NMR Spectroscopy Molecular modelling AutoDock Vina Protein–protein docking dbr:Protein-peptide
Link from a Wikipage to an external page	https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00905 https://zhanglab.ccmb.med.umich.edu/BioLiP/
sameAs	Protein–ligand docking Protein–ligand docking Protein–ligand docking Protein–ligand docking Protein–ligand docking
dbp:wikiPageUsesTemplate	dbt:Reflist
has abstract	Protein–ligand docking is a molecular modelling technique. The goal of protein–ligand docking is to predict the position and orientation of a ligand (a small molecule) when it is bound to a protein receptor or enzyme. Pharmaceutical research employs docking techniques for a variety of purposes, most notably in the virtual screening of large databases of available chemicals in order to select likely drug candidates. There has been rapid development in computational ability to determine protein structure with programs such as AlphaFold, and the demand for the corresponding protein-ligand docking predictions is driving implementation of software that can find accurate models. Once the protein folding can be predicted accurately along with how the ligands of various structures will bind to the protein, the ability for drug development to progress at a much faster rate becomes possible. (en) タンパク質-リガンドドッキング（タンパクしつ-リガンドドッキング、英: Protein-ligand docking）は、分子モデリング技術である。タンパク質-リガンドドッキングの目的は、リガンド（低分子）がタンパク質受容体や酵素に結合したときの位置や配向を予測することである。製薬研究では、様々な目的のためにドッキング技術を採用していて、特に薬剤候補を選択するために、利用可能な化学物質の大規模データベースのバーチャルスクリーニングで顕著である。タンパク質と相互作用する低分子またはペプチドの部位、形状、エネルギーを計算するいくつかのタンパク質-リガンド・ドッキング・ソフトウェア・アプリケーションが利用可能である (AutoDock、AutoDock Vina、rDock、FlexAID、Molecular Operating Environment、Glideなど)。 (ja)
gold:hypernym	Technique
prov:wasDerivedFrom	wikipedia-en:Protein–ligand_docking?oldid=1123035357&ns=0
page length (characters) of wiki page	11537 (xsd:nonNegativeInteger)
foaf:isPrimaryTopicOf	wikipedia-en:Protein–ligand_docking
is Link from a Wikipage to another Wikipage of	Protein-ligand docking List of protein-ligand docking software AutoDock RDock FlexAID
is Wikipage redirect of	Protein-ligand docking
is genre of	AutoDock RDock FlexAID
is genre of	AutoDock RDock FlexAID
is foaf:primaryTopic of	wikipedia-en:Protein–ligand_docking

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