FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2951572797> ?p ?o ?g. }

• W2951572797 abstract "Abstract Proteins and ligands sample a conformational ensemble that governs molecular recognition, activity, and dissociation. In structure-based drug design, access to this conformational ensemble is critical to understand the balance between entropy and enthalpy in lead optimization. However, ligand conformational heterogeneity is currently severely underreported in crystal structures in the Protein Data Bank, owing in part to a lack of automated and unbiased procedures to model an ensemble of protein-ligand states into X-ray data. Here, we designed a computational method, qFit-ligand , to automatically resolve conformationally averaged ligand heterogeneity in crystal structures, and applied it to a large set of protein receptor-ligand complexes. We found that up to 29 % of a dataset of protein crystal structures bound with drug-like molecules present evidence of unmodeled, averaged, relatively isoenergetic conformations in ligand-receptor interactions. In many retrospective cases, these alternate conformations were adventitiously exploited to guide compound design, resulting in improved potency or selectivity. Combining qFit-ligand with high-throughput screening or multi-temperature crystallography could therefore augment the structure-based drug design toolbox." @default.
• W2951572797 created "2019-06-27" @default.
• W2951572797 creator A5005718983 @default.
• W2951572797 creator A5011892295 @default.
• W2951572797 creator A5022073517 @default.
• W2951572797 creator A5023095596 @default.
• W2951572797 creator A5041434784 @default.
• W2951572797 creator A5051355898 @default.
• W2951572797 creator A5051453476 @default.
• W2951572797 creator A5053394421 @default.
• W2951572797 creator A5060357309 @default.
• W2951572797 creator A5070632971 @default.
• W2951572797 date "2018-01-25" @default.
• W2951572797 modified "2023-10-16" @default.
• W2951572797 title "qFit-ligand reveals widespread conformational heterogeneity of drug-like molecules in X-ray electron density maps" @default.
• W2951572797 cites W141181845 @default.
• W2951572797 cites W1850462267 @default.
• W2951572797 cites W1877414581 @default.
• W2951572797 cites W1969811842 @default.
• W2951572797 cites W1974154606 @default.
• W2951572797 cites W1975300700 @default.
• W2951572797 cites W1976848779 @default.
• W2951572797 cites W1977759779 @default.
• W2951572797 cites W1988851207 @default.
• W2951572797 cites W1995827055 @default.
• W2951572797 cites W1995850373 @default.
• W2951572797 cites W1998000033 @default.
• W2951572797 cites W2000815209 @default.
• W2951572797 cites W2000871891 @default.
• W2951572797 cites W2002352328 @default.
• W2951572797 cites W2003056779 @default.
• W2951572797 cites W2013909252 @default.
• W2951572797 cites W2026692111 @default.
• W2951572797 cites W2030938300 @default.
• W2951572797 cites W2047206811 @default.
• W2951572797 cites W2047790609 @default.
• W2951572797 cites W2049726262 @default.
• W2951572797 cites W2054143423 @default.
• W2951572797 cites W2054263998 @default.
• W2951572797 cites W2058094839 @default.
• W2951572797 cites W2058665213 @default.
• W2951572797 cites W2065929501 @default.
• W2951572797 cites W2068965959 @default.
• W2951572797 cites W2076333986 @default.
• W2951572797 cites W2077467665 @default.
• W2951572797 cites W2078145018 @default.
• W2951572797 cites W2078374001 @default.
• W2951572797 cites W2081719547 @default.
• W2951572797 cites W2081771891 @default.
• W2951572797 cites W2084550263 @default.
• W2951572797 cites W2085336624 @default.
• W2951572797 cites W2087432921 @default.
• W2951572797 cites W2095472366 @default.
• W2951572797 cites W2098463313 @default.
• W2951572797 cites W2123647733 @default.
• W2951572797 cites W2125096693 @default.
• W2951572797 cites W2125523703 @default.
• W2951572797 cites W2125827983 @default.
• W2951572797 cites W2130479394 @default.
• W2951572797 cites W2138545185 @default.
• W2951572797 cites W2144450046 @default.
• W2951572797 cites W2151022427 @default.
• W2951572797 cites W2161227418 @default.
• W2951572797 cites W2162608849 @default.
• W2951572797 cites W2163106433 @default.
• W2951572797 cites W2164999339 @default.
• W2951572797 cites W2183351062 @default.
• W2951572797 cites W2222589778 @default.
• W2951572797 cites W2236275682 @default.
• W2951572797 cites W2265661434 @default.
• W2951572797 cites W2283677448 @default.
• W2951572797 cites W2296140671 @default.
• W2951572797 cites W2323151428 @default.
• W2951572797 cites W2355459424 @default.
• W2951572797 cites W2397429809 @default.
• W2951572797 cites W2433861100 @default.
• W2951572797 cites W2513371736 @default.
• W2951572797 cites W2515527532 @default.
• W2951572797 cites W2517887112 @default.
• W2951572797 cites W2563055040 @default.
• W2951572797 cites W2604418577 @default.
• W2951572797 cites W2624283596 @default.
• W2951572797 cites W2697178656 @default.
• W2951572797 cites W2740395800 @default.
• W2951572797 cites W2773548225 @default.
• W2951572797 cites W3103734781 @default.
• W2951572797 doi "https://doi.org/10.1101/253419" @default.
• W2951572797 hasPublicationYear "2018" @default.
• W2951572797 type Work @default.
• W2951572797 sameAs 2951572797 @default.
• W2951572797 citedByCount "2" @default.
• W2951572797 countsByYear W29515727972018 @default.
• W2951572797 countsByYear W29515727972023 @default.
• W2951572797 crossrefType "posted-content" @default.
• W2951572797 hasAuthorship W2951572797A5005718983 @default.
• W2951572797 hasAuthorship W2951572797A5011892295 @default.
• W2951572797 hasAuthorship W2951572797A5022073517 @default.
• W2951572797 hasAuthorship W2951572797A5023095596 @default.
• W2951572797 hasAuthorship W2951572797A5041434784 @default.
• W2951572797 hasAuthorship W2951572797A5051355898 @default.

• next