Matches in SemOpenAlex for { <https://semopenalex.org/work/W3080642182> ?p ?o ?g. }
- W3080642182 abstract "Abstract Abstract: The Polycomb Repressive complex 2 (PRC2) maintains a repressive chromatin state and silences many genes, acting as methylase on histone tails. This enzyme was found overexpressed in many types of cancer. In this work, we have set up a Computer‐Aided Drug Design approach based on the allosteric modulation of PRC2. In order to minimize the possible bias derived from using a single set of coordinates within the protein‐ligand complex, a dynamic workflow was developed. In details, molecular dynamic was used as tool to identify the most significant ligand‐protein interactions from several crystallized protein structures. The identified features were used for the creation of dynamic pharmacophore models and docking grid constraints for the design of new PRC2 allosteric modulators. Our protocol was retrospectively validated using a dataset of active and inactive compounds, and the results were compared to the classic approaches, through ROC curves and enrichment factor. Our approach suggested some important interaction features to be adopted for virtual screening performance improvement." @default.
- W3080642182 created "2020-09-01" @default.
- W3080642182 creator A5008331500 @default.
- W3080642182 creator A5011120911 @default.
- W3080642182 creator A5047535840 @default.
- W3080642182 creator A5052325016 @default.
- W3080642182 creator A5067040645 @default.
- W3080642182 creator A5069898343 @default.
- W3080642182 creator A5071626517 @default.
- W3080642182 creator A5078968545 @default.
- W3080642182 creator A5082708521 @default.
- W3080642182 creator A5088188023 @default.
- W3080642182 creator A5090078617 @default.
- W3080642182 date "2020-09-16" @default.
- W3080642182 modified "2023-10-18" @default.
- W3080642182 title "Dynamic‐shared Pharmacophore Approach as Tool to Design New Allosteric PRC2 Inhibitors, Targeting EED Binding Pocket" @default.
- W3080642182 cites W1534977145 @default.
- W3080642182 cites W1544240492 @default.
- W3080642182 cites W1971062326 @default.
- W3080642182 cites W1971313898 @default.
- W3080642182 cites W1974880836 @default.
- W3080642182 cites W1985588649 @default.
- W3080642182 cites W1990724722 @default.
- W3080642182 cites W1992041755 @default.
- W3080642182 cites W2002205167 @default.
- W3080642182 cites W2003752196 @default.
- W3080642182 cites W2009929654 @default.
- W3080642182 cites W2010790480 @default.
- W3080642182 cites W2021832765 @default.
- W3080642182 cites W2027423337 @default.
- W3080642182 cites W2031168104 @default.
- W3080642182 cites W2039709045 @default.
- W3080642182 cites W2047544230 @default.
- W3080642182 cites W2053823153 @default.
- W3080642182 cites W2056536754 @default.
- W3080642182 cites W2059058989 @default.
- W3080642182 cites W2060608189 @default.
- W3080642182 cites W2071658986 @default.
- W3080642182 cites W2074952732 @default.
- W3080642182 cites W2086729168 @default.
- W3080642182 cites W2100365251 @default.
- W3080642182 cites W2120551199 @default.
- W3080642182 cites W2126315841 @default.
- W3080642182 cites W2132747713 @default.
- W3080642182 cites W2133620840 @default.
- W3080642182 cites W2133754573 @default.
- W3080642182 cites W2155478691 @default.
- W3080642182 cites W2162606439 @default.
- W3080642182 cites W2208203352 @default.
- W3080642182 cites W2222589778 @default.
- W3080642182 cites W2245791246 @default.
- W3080642182 cites W2264682687 @default.
- W3080642182 cites W2511010414 @default.
- W3080642182 cites W2529374317 @default.
- W3080642182 cites W2582081516 @default.
- W3080642182 cites W2582372979 @default.
- W3080642182 cites W2735283131 @default.
- W3080642182 cites W2772686309 @default.
- W3080642182 cites W2801213622 @default.
- W3080642182 cites W2899070097 @default.
- W3080642182 cites W4251354314 @default.
- W3080642182 doi "https://doi.org/10.1002/minf.202000148" @default.
- W3080642182 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/32833314" @default.
- W3080642182 hasPublicationYear "2020" @default.
- W3080642182 type Work @default.
- W3080642182 sameAs 3080642182 @default.
- W3080642182 citedByCount "1" @default.
- W3080642182 countsByYear W30806421822022 @default.
- W3080642182 crossrefType "journal-article" @default.
- W3080642182 hasAuthorship W3080642182A5008331500 @default.
- W3080642182 hasAuthorship W3080642182A5011120911 @default.
- W3080642182 hasAuthorship W3080642182A5047535840 @default.
- W3080642182 hasAuthorship W3080642182A5052325016 @default.
- W3080642182 hasAuthorship W3080642182A5067040645 @default.
- W3080642182 hasAuthorship W3080642182A5069898343 @default.
- W3080642182 hasAuthorship W3080642182A5071626517 @default.
- W3080642182 hasAuthorship W3080642182A5078968545 @default.
- W3080642182 hasAuthorship W3080642182A5082708521 @default.
- W3080642182 hasAuthorship W3080642182A5088188023 @default.
- W3080642182 hasAuthorship W3080642182A5090078617 @default.
- W3080642182 hasConcept C103697762 @default.
- W3080642182 hasConcept C104317684 @default.
- W3080642182 hasConcept C159110408 @default.
- W3080642182 hasConcept C166342909 @default.
- W3080642182 hasConcept C177212765 @default.
- W3080642182 hasConcept C181199279 @default.
- W3080642182 hasConcept C185592680 @default.
- W3080642182 hasConcept C2776745794 @default.
- W3080642182 hasConcept C2776915012 @default.
- W3080642182 hasConcept C41008148 @default.
- W3080642182 hasConcept C41685203 @default.
- W3080642182 hasConcept C54355233 @default.
- W3080642182 hasConcept C55493867 @default.
- W3080642182 hasConcept C56173144 @default.
- W3080642182 hasConcept C60644358 @default.
- W3080642182 hasConcept C70721500 @default.
- W3080642182 hasConcept C71924100 @default.
- W3080642182 hasConcept C77088390 @default.
- W3080642182 hasConcept C83640560 @default.
- W3080642182 hasConcept C86803240 @default.