PMC:7594251 / 100974-102105 JSON TXT

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LitCovid-PD-FMA-UBERON

{"project":"LitCovid-PD-FMA-UBERON","denotations":[{"id":"T6","span":{"begin":258,"end":265},"obj":"Body_part"},{"id":"T7","span":{"begin":317,"end":324},"obj":"Body_part"},{"id":"T8","span":{"begin":431,"end":438},"obj":"Body_part"},{"id":"T9","span":{"begin":562,"end":569},"obj":"Body_part"},{"id":"T10","span":{"begin":609,"end":616},"obj":"Body_part"},{"id":"T11","span":{"begin":870,"end":880},"obj":"Body_part"},{"id":"T12","span":{"begin":881,"end":891},"obj":"Body_part"},{"id":"T13","span":{"begin":900,"end":907},"obj":"Body_part"},{"id":"T14","span":{"begin":1062,"end":1069},"obj":"Body_part"}],"attributes":[{"id":"A6","pred":"fma_id","subj":"T6","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A7","pred":"fma_id","subj":"T7","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A8","pred":"fma_id","subj":"T8","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A9","pred":"fma_id","subj":"T9","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A10","pred":"fma_id","subj":"T10","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A11","pred":"fma_id","subj":"T11","obj":"http://purl.org/sig/ont/fma/fma7199"},{"id":"A12","pred":"fma_id","subj":"T12","obj":"http://purl.org/sig/ont/fma/fma82738"},{"id":"A13","pred":"fma_id","subj":"T13","obj":"http://purl.org/sig/ont/fma/fma67257"},{"id":"A14","pred":"fma_id","subj":"T14","obj":"http://purl.org/sig/ont/fma/fma67257"}],"text":"3.6.8. HECSP\nIn silico methods combined with NMR derived information can also be used to determine accurate drug-target complexes. 1H empirical chemical shift perturbation (HECSP) is an empirical model that is based on chemical shift perturbation (CSP) of a protein. CSP represents the change in chemical shifts in a protein due to alteration of its chemical environment (which can happen upon ligand binding). The CSP of a target protein is obtained by a series of 2D HSQC experiments with a set of ligand titrations involving samples that contain 15N-labelled protein. The calculation of 1H-CSPs inside the protein are based on four contributors: 1) ring current, 2) electric field, 3) hydrogen bonding, and last 4) magnetic anisotropy. To show the value of the HECSP model two CSP examples were used: apo-neocarzinostatin (apoNCS)-naphthoate ester complex, and human intestinal fatty acid binding protein (hIFABP)-ketorolac-ANS complex. The results from the experiment showed that HECSP model can distinguish native ligand from decoys and more clearly define protein-ligand complex structures with NMR derived information [407]."}

LitCovid-PD-MONDO

{"project":"LitCovid-PD-MONDO","denotations":[{"id":"T114","span":{"begin":248,"end":251},"obj":"Disease"},{"id":"T115","span":{"begin":267,"end":270},"obj":"Disease"},{"id":"T116","span":{"begin":415,"end":418},"obj":"Disease"},{"id":"T117","span":{"begin":780,"end":783},"obj":"Disease"}],"attributes":[{"id":"A114","pred":"mondo_id","subj":"T114","obj":"http://purl.obolibrary.org/obo/MONDO_0005078"},{"id":"A115","pred":"mondo_id","subj":"T115","obj":"http://purl.obolibrary.org/obo/MONDO_0005078"},{"id":"A116","pred":"mondo_id","subj":"T116","obj":"http://purl.obolibrary.org/obo/MONDO_0005078"},{"id":"A117","pred":"mondo_id","subj":"T117","obj":"http://purl.obolibrary.org/obo/MONDO_0005078"}],"text":"3.6.8. HECSP\nIn silico methods combined with NMR derived information can also be used to determine accurate drug-target complexes. 1H empirical chemical shift perturbation (HECSP) is an empirical model that is based on chemical shift perturbation (CSP) of a protein. CSP represents the change in chemical shifts in a protein due to alteration of its chemical environment (which can happen upon ligand binding). The CSP of a target protein is obtained by a series of 2D HSQC experiments with a set of ligand titrations involving samples that contain 15N-labelled protein. The calculation of 1H-CSPs inside the protein are based on four contributors: 1) ring current, 2) electric field, 3) hydrogen bonding, and last 4) magnetic anisotropy. To show the value of the HECSP model two CSP examples were used: apo-neocarzinostatin (apoNCS)-naphthoate ester complex, and human intestinal fatty acid binding protein (hIFABP)-ketorolac-ANS complex. The results from the experiment showed that HECSP model can distinguish native ligand from decoys and more clearly define protein-ligand complex structures with NMR derived information [407]."}

LitCovid-PD-CLO

{"project":"LitCovid-PD-CLO","denotations":[{"id":"T11","span":{"begin":256,"end":257},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T12","span":{"begin":315,"end":316},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T13","span":{"begin":422,"end":423},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T14","span":{"begin":454,"end":455},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T15","span":{"begin":491,"end":492},"obj":"http://purl.obolibrary.org/obo/CLO_0001020"},{"id":"T16","span":{"begin":553,"end":561},"obj":"http://purl.obolibrary.org/obo/CLO_0007225"},{"id":"T17","span":{"begin":678,"end":683},"obj":"http://purl.obolibrary.org/obo/UBERON_0007688"},{"id":"T18","span":{"begin":864,"end":869},"obj":"http://purl.obolibrary.org/obo/NCBITaxon_9606"},{"id":"T19","span":{"begin":870,"end":880},"obj":"http://purl.obolibrary.org/obo/UBERON_0000160"},{"id":"T20","span":{"begin":870,"end":880},"obj":"http://www.ebi.ac.uk/efo/EFO_0000834"}],"text":"3.6.8. HECSP\nIn silico methods combined with NMR derived information can also be used to determine accurate drug-target complexes. 1H empirical chemical shift perturbation (HECSP) is an empirical model that is based on chemical shift perturbation (CSP) of a protein. CSP represents the change in chemical shifts in a protein due to alteration of its chemical environment (which can happen upon ligand binding). The CSP of a target protein is obtained by a series of 2D HSQC experiments with a set of ligand titrations involving samples that contain 15N-labelled protein. The calculation of 1H-CSPs inside the protein are based on four contributors: 1) ring current, 2) electric field, 3) hydrogen bonding, and last 4) magnetic anisotropy. To show the value of the HECSP model two CSP examples were used: apo-neocarzinostatin (apoNCS)-naphthoate ester complex, and human intestinal fatty acid binding protein (hIFABP)-ketorolac-ANS complex. The results from the experiment showed that HECSP model can distinguish native ligand from decoys and more clearly define protein-ligand complex structures with NMR derived information [407]."}

LitCovid-PD-CHEBI

LitCovid-PubTator

{"project":"LitCovid-PubTator","denotations":[{"id":"1101","span":{"begin":909,"end":915},"obj":"Gene"},{"id":"1102","span":{"begin":864,"end":869},"obj":"Species"},{"id":"1103","span":{"begin":131,"end":133},"obj":"Chemical"},{"id":"1104","span":{"begin":549,"end":552},"obj":"Chemical"},{"id":"1105","span":{"begin":590,"end":592},"obj":"Chemical"},{"id":"1106","span":{"begin":688,"end":696},"obj":"Chemical"},{"id":"1107","span":{"begin":834,"end":850},"obj":"Chemical"},{"id":"1108","span":{"begin":917,"end":926},"obj":"Chemical"},{"id":"1109","span":{"begin":927,"end":930},"obj":"Chemical"}],"attributes":[{"id":"A1101","pred":"tao:has_database_id","subj":"1101","obj":"Gene:2169"},{"id":"A1102","pred":"tao:has_database_id","subj":"1102","obj":"Tax:9606"},{"id":"A1106","pred":"tao:has_database_id","subj":"1106","obj":"MESH:D006859"},{"id":"A1108","pred":"tao:has_database_id","subj":"1108","obj":"MESH:D020910"},{"id":"A1109","pred":"tao:has_database_id","subj":"1109","obj":"MESH:C027132"}],"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_"}],"text":"3.6.8. HECSP\nIn silico methods combined with NMR derived information can also be used to determine accurate drug-target complexes. 1H empirical chemical shift perturbation (HECSP) is an empirical model that is based on chemical shift perturbation (CSP) of a protein. CSP represents the change in chemical shifts in a protein due to alteration of its chemical environment (which can happen upon ligand binding). The CSP of a target protein is obtained by a series of 2D HSQC experiments with a set of ligand titrations involving samples that contain 15N-labelled protein. The calculation of 1H-CSPs inside the protein are based on four contributors: 1) ring current, 2) electric field, 3) hydrogen bonding, and last 4) magnetic anisotropy. To show the value of the HECSP model two CSP examples were used: apo-neocarzinostatin (apoNCS)-naphthoate ester complex, and human intestinal fatty acid binding protein (hIFABP)-ketorolac-ANS complex. The results from the experiment showed that HECSP model can distinguish native ligand from decoys and more clearly define protein-ligand complex structures with NMR derived information [407]."}

LitCovid-sentences

{"project":"LitCovid-sentences","denotations":[{"id":"T664","span":{"begin":0,"end":6},"obj":"Sentence"},{"id":"T665","span":{"begin":7,"end":12},"obj":"Sentence"},{"id":"T666","span":{"begin":13,"end":130},"obj":"Sentence"},{"id":"T667","span":{"begin":131,"end":266},"obj":"Sentence"},{"id":"T668","span":{"begin":267,"end":410},"obj":"Sentence"},{"id":"T669","span":{"begin":411,"end":570},"obj":"Sentence"},{"id":"T670","span":{"begin":571,"end":648},"obj":"Sentence"},{"id":"T671","span":{"begin":649,"end":738},"obj":"Sentence"},{"id":"T672","span":{"begin":739,"end":939},"obj":"Sentence"},{"id":"T673","span":{"begin":940,"end":1131},"obj":"Sentence"}],"namespaces":[{"prefix":"_base","uri":"http://pubannotation.org/ontology/tao.owl#"}],"text":"3.6.8. HECSP\nIn silico methods combined with NMR derived information can also be used to determine accurate drug-target complexes. 1H empirical chemical shift perturbation (HECSP) is an empirical model that is based on chemical shift perturbation (CSP) of a protein. CSP represents the change in chemical shifts in a protein due to alteration of its chemical environment (which can happen upon ligand binding). The CSP of a target protein is obtained by a series of 2D HSQC experiments with a set of ligand titrations involving samples that contain 15N-labelled protein. The calculation of 1H-CSPs inside the protein are based on four contributors: 1) ring current, 2) electric field, 3) hydrogen bonding, and last 4) magnetic anisotropy. To show the value of the HECSP model two CSP examples were used: apo-neocarzinostatin (apoNCS)-naphthoate ester complex, and human intestinal fatty acid binding protein (hIFABP)-ketorolac-ANS complex. The results from the experiment showed that HECSP model can distinguish native ligand from decoys and more clearly define protein-ligand complex structures with NMR derived information [407]."}