PMC:7594251 / 67805-68815 JSONTXT

{"target":"https://pubannotation.org/docs/sourcedb/PMC/sourceid/7594251","sourcedb":"PMC","sourceid":"7594251","source_url":"https://www.ncbi.nlm.nih.gov/pmc/7594251","text":"A prime example of the complementarity between NMR screening and virtual docking is found in the work of Chen et al. [331], in which the authors sought to target the A2A adenosine receptor (A2AAR) protein, a drug target for the treatment of Parkinson’s disease [332]. They used virtual screening and an NMR-based screening method against the same 500 molecules in a fragment library so they could compare the results of both methods. The virtual screen successfully predicted (based on calculated binding affinities) four out of the five orthosteric ligands discovered by NMR that were within the top 5% of the fragment library, showing that the two separate methods can give similar and reliable results. Later on, Chen et al. discovered that virtual screening picked up three additional fragments that remained undetected by the NMR-based method, and were, in fact, A2AAR ligands; this shows that though neither method is flawless, they are still perfectly complementary approaches for drug design [322,331].","tracks":[{"project":"LitCovid-PD-FMA-UBERON","denotations":[{"id":"T33707","span":{"begin":166,"end":169},"obj":"Body_part"},{"id":"T71880","span":{"begin":197,"end":204},"obj":"Body_part"}],"attributes":[{"id":"A2326","pred":"fma_id","subj":"T33707","obj":"http://purl.org/sig/ont/fma/fma68761"},{"id":"A357","pred":"fma_id","subj":"T71880","obj":"http://purl.org/sig/ont/fma/fma67257"},{"subj":"T33707","pred":"source","obj":"LitCovid-PD-FMA-UBERON"},{"subj":"T71880","pred":"source","obj":"LitCovid-PD-FMA-UBERON"}]},{"project":"LitCovid-PD-MONDO","denotations":[{"id":"T71","span":{"begin":241,"end":260},"obj":"Disease"}],"attributes":[{"id":"A71","pred":"mondo_id","subj":"T71","obj":"http://purl.obolibrary.org/obo/MONDO_0005180"},{"subj":"T71","pred":"source","obj":"LitCovid-PD-MONDO"}]},{"project":"LitCovid-PD-CLO","denotations":[{"id":"T483","span":{"begin":0,"end":1},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T484","span":{"begin":206,"end":207},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T485","span":{"begin":364,"end":365},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"}],"attributes":[{"subj":"T483","pred":"source","obj":"LitCovid-PD-CLO"},{"subj":"T484","pred":"source","obj":"LitCovid-PD-CLO"},{"subj":"T485","pred":"source","obj":"LitCovid-PD-CLO"}]},{"project":"LitCovid-PD-CHEBI","denotations":[{"id":"T98132","span":{"begin":170,"end":179},"obj":"Chemical"},{"id":"T197","span":{"begin":197,"end":204},"obj":"Chemical"},{"id":"T99382","span":{"begin":208,"end":212},"obj":"Chemical"},{"id":"T199","span":{"begin":351,"end":360},"obj":"Chemical"},{"id":"T21421","span":{"begin":550,"end":557},"obj":"Chemical"},{"id":"T2344","span":{"begin":874,"end":881},"obj":"Chemical"},{"id":"T31331","span":{"begin":988,"end":992},"obj":"Chemical"}],"attributes":[{"id":"A12357","pred":"chebi_id","subj":"T98132","obj":"http://purl.obolibrary.org/obo/CHEBI_16335"},{"id":"A46725","pred":"chebi_id","subj":"T197","obj":"http://purl.obolibrary.org/obo/CHEBI_36080"},{"id":"A6547","pred":"chebi_id","subj":"T99382","obj":"http://purl.obolibrary.org/obo/CHEBI_23888"},{"id":"A86839","pred":"chebi_id","subj":"T199","obj":"http://purl.obolibrary.org/obo/CHEBI_25367"},{"id":"A39222","pred":"chebi_id","subj":"T21421","obj":"http://purl.obolibrary.org/obo/CHEBI_52214"},{"id":"A16208","pred":"chebi_id","subj":"T2344","obj":"http://purl.obolibrary.org/obo/CHEBI_52214"},{"id":"A2028","pred":"chebi_id","subj":"T31331","obj":"http://purl.obolibrary.org/obo/CHEBI_23888"},{"subj":"T98132","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T197","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T99382","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T199","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T21421","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T2344","pred":"source","obj":"LitCovid-PD-CHEBI"},{"subj":"T31331","pred":"source","obj":"LitCovid-PD-CHEBI"}]},{"project":"LitCovid-PubTator","denotations":[{"id":"666","span":{"begin":170,"end":179},"obj":"Chemical"},{"id":"667","span":{"begin":241,"end":260},"obj":"Disease"}],"attributes":[{"id":"A666","pred":"tao:has_database_id","subj":"666","obj":"MESH:D000241"},{"id":"A667","pred":"tao:has_database_id","subj":"667","obj":"MESH:D010300"},{"subj":"666","pred":"source","obj":"LitCovid-PubTator"},{"subj":"667","pred":"source","obj":"LitCovid-PubTator"}],"namespaces":[{"prefix":"Tax","uri":"https://www.ncbi.nlm.nih.gov/taxonomy/"},{"prefix":"MESH","uri":"https://id.nlm.nih.gov/mesh/"},{"prefix":"Gene","uri":"https://www.ncbi.nlm.nih.gov/gene/"},{"prefix":"CVCL","uri":"https://web.expasy.org/cellosaurus/CVCL_"}]},{"project":"LitCovid-sentences","denotations":[{"id":"T461","span":{"begin":0,"end":267},"obj":"Sentence"},{"id":"T462","span":{"begin":268,"end":433},"obj":"Sentence"},{"id":"T463","span":{"begin":434,"end":705},"obj":"Sentence"},{"id":"T464","span":{"begin":706,"end":1010},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"attributes":[{"subj":"T461","pred":"source","obj":"LitCovid-sentences"},{"subj":"T462","pred":"source","obj":"LitCovid-sentences"},{"subj":"T463","pred":"source","obj":"LitCovid-sentences"},{"subj":"T464","pred":"source","obj":"LitCovid-sentences"}]}],"config":{"attribute types":[{"pred":"source","value type":"selection","values":[{"id":"LitCovid-PD-FMA-UBERON","color":"#93eccd","default":true},{"id":"LitCovid-PD-MONDO","color":"#ecb393"},{"id":"LitCovid-PD-CLO","color":"#9993ec"},{"id":"LitCovid-PD-CHEBI","color":"#a6ec93"},{"id":"LitCovid-PubTator","color":"#ec93c0"},{"id":"LitCovid-sentences","color":"#93dbec"}]}]}}