FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2277128570> ?p ?o ?g. }

• W2277128570 endingPage "762" @default.
• W2277128570 startingPage "753" @default.
• W2277128570 abstract "Protein-ligand docking is a commonly used method for lead identification and refinement. While traditional structure-based docking methods represent the receptor as a rigid body, recent developments have been moving toward the inclusion of protein flexibility. Proteins exist in an interconverting ensemble of conformational states, but effectively and efficiently searching the conformational space available to both the receptor and ligand remains a well-appreciated computational challenge. To this end, we have developed the Flexible CDOCKER method as an extension of the family of complete docking solutions available within CHARMM. This method integrates atomically detailed side chain flexibility with grid-based docking methods, maintaining efficiency while allowing the protein and ligand configurations to explore their conformational space simultaneously. This is in contrast to existing approaches that use induced-fit like sampling, such as Glide or Autodock, where the protein or the ligand space is sampled independently in an iterative fashion. Presented here are developments to the CHARMM docking methodology to incorporate receptor flexibility and improvements to the sampling protocol as demonstrated with re-docking trials on a subset of the CCDC/Astex set. These developments within CDOCKER achieve docking accuracy competitive with or exceeding the performance of other widely utilized docking programs. © 2015 Wiley Periodicals, Inc." @default.
• W2277128570 created "2016-06-24" @default.
• W2277128570 creator A5011985426 @default.
• W2277128570 creator A5030667326 @default.
• W2277128570 creator A5060440052 @default.
• W2277128570 date "2015-12-21" @default.
• W2277128570 modified "2023-10-17" @default.
• W2277128570 title "Flexible CDOCKER: Development and application of a pseudo-explicit structure-based docking method within CHARMM" @default.
• W2277128570 cites W1874531505 @default.
• W2277128570 cites W1965433785 @default.
• W2277128570 cites W1974645077 @default.
• W2277128570 cites W1974977468 @default.
• W2277128570 cites W1976203248 @default.
• W2277128570 cites W1979228834 @default.
• W2277128570 cites W1979847955 @default.
• W2277128570 cites W1982206624 @default.
• W2277128570 cites W1985588649 @default.
• W2277128570 cites W1988744515 @default.
• W2277128570 cites W1993802177 @default.
• W2277128570 cites W2004967944 @default.
• W2277128570 cites W2027408247 @default.
• W2277128570 cites W2027482274 @default.
• W2277128570 cites W2027676182 @default.
• W2277128570 cites W2028609644 @default.
• W2277128570 cites W2038147869 @default.
• W2277128570 cites W2039781258 @default.
• W2277128570 cites W2042572511 @default.
• W2277128570 cites W2045193453 @default.
• W2277128570 cites W2050159278 @default.
• W2277128570 cites W2050273205 @default.
• W2277128570 cites W2050333027 @default.
• W2277128570 cites W2061303388 @default.
• W2277128570 cites W2064514012 @default.
• W2277128570 cites W2065679806 @default.
• W2277128570 cites W2066515324 @default.
• W2277128570 cites W2067732724 @default.
• W2277128570 cites W2070753604 @default.
• W2277128570 cites W2073021822 @default.
• W2277128570 cites W2075720910 @default.
• W2277128570 cites W2076779488 @default.
• W2277128570 cites W2084266282 @default.
• W2277128570 cites W2092175995 @default.
• W2277128570 cites W2092693813 @default.
• W2277128570 cites W2097612485 @default.
• W2277128570 cites W2103994532 @default.
• W2277128570 cites W2105527266 @default.
• W2277128570 cites W2105573149 @default.
• W2277128570 cites W2111131931 @default.
• W2277128570 cites W2115256962 @default.
• W2277128570 cites W2118587156 @default.
• W2277128570 cites W2120551199 @default.
• W2277128570 cites W2129460449 @default.
• W2277128570 cites W2130479394 @default.
• W2277128570 cites W2132262459 @default.
• W2277128570 cites W2134967712 @default.
• W2277128570 cites W2135983089 @default.
• W2277128570 cites W2137710487 @default.
• W2277128570 cites W2138473864 @default.
• W2277128570 cites W2152409147 @default.
• W2277128570 cites W2152964937 @default.
• W2277128570 cites W2156053468 @default.
• W2277128570 cites W2162166182 @default.
• W2277128570 cites W2167041509 @default.
• W2277128570 cites W2169678694 @default.
• W2277128570 cites W2330799739 @default.
• W2277128570 cites W2331174375 @default.
• W2277128570 cites W2335699326 @default.
• W2277128570 doi "https://doi.org/10.1002/jcc.24259" @default.
• W2277128570 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4776757" @default.
• W2277128570 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26691274" @default.
• W2277128570 hasPublicationYear "2015" @default.
• W2277128570 type Work @default.
• W2277128570 sameAs 2277128570 @default.
• W2277128570 citedByCount "81" @default.
• W2277128570 countsByYear W22771285702016 @default.
• W2277128570 countsByYear W22771285702017 @default.
• W2277128570 countsByYear W22771285702018 @default.
• W2277128570 countsByYear W22771285702019 @default.
• W2277128570 countsByYear W22771285702020 @default.
• W2277128570 countsByYear W22771285702021 @default.
• W2277128570 countsByYear W22771285702022 @default.
• W2277128570 countsByYear W22771285702023 @default.
• W2277128570 crossrefType "journal-article" @default.
• W2277128570 hasAuthorship W2277128570A5011985426 @default.
• W2277128570 hasAuthorship W2277128570A5030667326 @default.
• W2277128570 hasAuthorship W2277128570A5060440052 @default.
• W2277128570 hasBestOaLocation W22771285702 @default.
• W2277128570 hasConcept C103697762 @default.
• W2277128570 hasConcept C104317684 @default.
• W2277128570 hasConcept C147597530 @default.
• W2277128570 hasConcept C159110408 @default.
• W2277128570 hasConcept C185592680 @default.
• W2277128570 hasConcept C2775905019 @default.
• W2277128570 hasConcept C2780152424 @default.
• W2277128570 hasConcept C41008148 @default.
• W2277128570 hasConcept C41685203 @default.
• W2277128570 hasConcept C44695244 @default.
• W2277128570 hasConcept C47701112 @default.

• next