{"id":"https://openalex.org/W2158180979","doi":"https://doi.org/10.1021/acs.jcim.5b00235","title":"On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein\u2013Ligand Docking","display_name":"On-the-Fly Integration of Data from a Spin-Diffusion-Based NMR Experiment into Protein\u2013Ligand Docking","publication_year":2015,"publication_date":"2015-07-30","ids":{"openalex":"https://openalex.org/W2158180979","doi":"https://doi.org/10.1021/acs.jcim.5b00235","mag":"2158180979","pmid":"https://pubmed.ncbi.nlm.nih.gov/26226383"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5b00235","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00235","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5030324275","display_name":"Ionut Onila","orcid":null},"institutions":[{"id":"https://openalex.org/I189712700","display_name":"University of Konstanz","ror":"https://ror.org/0546hnb39","country_code":"DE","type":"education","lineage":["https://openalex.org/I189712700"]},{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ionut Onila","raw_affiliation_strings":["Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","institution_ids":["https://openalex.org/I189712700"]},{"raw_affiliation_string":"Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068632016","display_name":"Tim ten Brink","orcid":"https://orcid.org/0009-0006-9411-777X"},"institutions":[{"id":"https://openalex.org/I189712700","display_name":"University of Konstanz","ror":"https://ror.org/0546hnb39","country_code":"DE","type":"education","lineage":["https://openalex.org/I189712700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tim ten Brink","raw_affiliation_strings":["Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","institution_ids":["https://openalex.org/I189712700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071779300","display_name":"Kai Fredriksson","orcid":null},"institutions":[{"id":"https://openalex.org/I189712700","display_name":"University of Konstanz","ror":"https://ror.org/0546hnb39","country_code":"DE","type":"education","lineage":["https://openalex.org/I189712700"]},{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Kai Fredriksson","raw_affiliation_strings":["Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","institution_ids":["https://openalex.org/I189712700"]},{"raw_affiliation_string":"Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011780396","display_name":"Luca Codutti","orcid":null},"institutions":[{"id":"https://openalex.org/I1303691731","display_name":"European Molecular Biology Organization","ror":"https://ror.org/04wfr2810","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I1303691731"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Luca Codutti","raw_affiliation_strings":["Structural\rand Computational Biology Unit, EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Structural\rand Computational Biology Unit, EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany","institution_ids":["https://openalex.org/I1303691731"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004789378","display_name":"Artur Mazur","orcid":"https://orcid.org/0000-0001-5393-3515"},"institutions":[{"id":"https://openalex.org/I4210131661","display_name":"Max Planck Institute for Biophysical Chemistry","ror":"https://ror.org/03e76ya46","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210131661"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Adam Mazur","raw_affiliation_strings":["Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 G\u00f6ttingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 G\u00f6ttingen, Germany","institution_ids":["https://openalex.org/I4210131661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037375841","display_name":"Christian Griesinger","orcid":"https://orcid.org/0000-0002-1266-4344"},"institutions":[{"id":"https://openalex.org/I4210131661","display_name":"Max Planck Institute for Biophysical Chemistry","ror":"https://ror.org/03e76ya46","country_code":"DE","type":"facility","lineage":["https://openalex.org/I149899117","https://openalex.org/I4210131661"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christian Griesinger","raw_affiliation_strings":["Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 G\u00f6ttingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Max Planck Institute for Biophysical Chemistry, Am Fassberg 11, 37077 G\u00f6ttingen, Germany","institution_ids":["https://openalex.org/I4210131661"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012542357","display_name":"Teresa Carlomagno","orcid":"https://orcid.org/0000-0002-2437-2760"},"institutions":[{"id":"https://openalex.org/I1303691731","display_name":"European Molecular Biology Organization","ror":"https://ror.org/04wfr2810","country_code":"DE","type":"nonprofit","lineage":["https://openalex.org/I1303691731"]},{"id":"https://openalex.org/I4210124929","display_name":"Helmholtz Centre for Infection Research","ror":"https://ror.org/03d0p2685","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I4210124929"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Teresa Carlomagno","raw_affiliation_strings":["Helmholtz Centre for Infection Research, Inhoffenstra\u00dfe 7, 38124 Braunschweig, Germany","Structural\rand Computational Biology Unit, EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Helmholtz Centre for Infection Research, Inhoffenstra\u00dfe 7, 38124 Braunschweig, Germany","institution_ids":["https://openalex.org/I4210124929"]},{"raw_affiliation_string":"Structural\rand Computational Biology Unit, EMBL, Meyerhofstrasse 1, 69117 Heidelberg, Germany","institution_ids":["https://openalex.org/I1303691731"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5018032298","display_name":"Thomas E. Exner","orcid":"https://orcid.org/0000-0002-1849-5246"},"institutions":[{"id":"https://openalex.org/I189712700","display_name":"University of Konstanz","ror":"https://ror.org/0546hnb39","country_code":"DE","type":"education","lineage":["https://openalex.org/I189712700"]},{"id":"https://openalex.org/I8087733","display_name":"University of T\u00fcbingen","ror":"https://ror.org/03a1kwz48","country_code":"DE","type":"education","lineage":["https://openalex.org/I8087733"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Thomas E. Exner","raw_affiliation_strings":["Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department\rof Chemistry and Zukunftskolleg, Universit\u00e4t Konstanz, 78457 Konstanz, Germany","institution_ids":["https://openalex.org/I189712700"]},{"raw_affiliation_string":"Institute\rof Pharmacy, Eberhard Karls Universit\u00e4t T\u00fcbingen, Auf\rder Morgenstelle 8, 72076 T\u00fcbingen, Germany","institution_ids":["https://openalex.org/I8087733"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5018032298"],"corresponding_institution_ids":["https://openalex.org/I189712700","https://openalex.org/I8087733"],"apc_list":null,"apc_paid":null,"fwci":0.7531,"has_fulltext":true,"cited_by_count":8,"citation_normalized_percentile":{"value":0.72333683,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"55","issue":"9","first_page":"1962","last_page":"1972"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9936000108718872,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9907000064849854,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7695909738540649},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5162458419799805},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5025362968444824},{"id":"https://openalex.org/keywords/on-the-fly","display_name":"On the fly","score":0.48595869541168213},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.3636680841445923},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3416650891304016},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.33485937118530273},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.2816070020198822},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15299728512763977},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07236993312835693}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7695909738540649},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5162458419799805},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5025362968444824},{"id":"https://openalex.org/C2781020372","wikidata":"https://www.wikidata.org/wiki/Q533093","display_name":"On the fly","level":2,"score":0.48595869541168213},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3636680841445923},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3416650891304016},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.33485937118530273},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.2816070020198822},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15299728512763977},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07236993312835693},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008279","descriptor_name":"Magnetic Resonance Imaging","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011494","descriptor_name":"Protein Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019906","descriptor_name":"Nuclear Magnetic Resonance, Biomolecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.5b00235","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5b00235","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:26226383","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/26226383","pdf_url":null,"source":{"id":"https://openalex.org/S4306525036","display_name":"PubMed","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1299303238","host_organization_name":"National Institutes of Health","host_organization_lineage":["https://openalex.org/I1299303238"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of chemical information and modeling","raw_type":null},{"id":"pmh:oai:pure.mpg.de:item_2222646","is_oa":false,"landing_page_url":"http://hdl.handle.net/11858/00-001M-0000-0028-9F78-0","pdf_url":null,"source":{"id":"https://openalex.org/S4306400654","display_name":"MPG.PuRe (Max Planck Society)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I149899117","host_organization_name":"Max Planck Society","host_organization_lineage":["https://openalex.org/I149899117"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G7411362518","display_name":null,"funder_award_id":"1615870D","funder_id":"https://openalex.org/F4320321114","funder_display_name":"Bundesministerium f\u00fcr Bildung und Forschung"}],"funders":[{"id":"https://openalex.org/F4320321114","display_name":"Bundesministerium f\u00fcr Bildung und Forschung","ror":"https://ror.org/04pz7b180"},{"id":"https://openalex.org/F4320322434","display_name":"Max-Planck-Gesellschaft","ror":"https://ror.org/01hhn8329"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":45,"referenced_works":["https://openalex.org/W60468736","https://openalex.org/W1209134892","https://openalex.org/W1516514628","https://openalex.org/W1521235731","https://openalex.org/W1970518315","https://openalex.org/W1975953204","https://openalex.org/W1977901337","https://openalex.org/W1987710615","https://openalex.org/W1988437166","https://openalex.org/W1993403967","https://openalex.org/W2003820848","https://openalex.org/W2009045123","https://openalex.org/W2025723582","https://openalex.org/W2032617417","https://openalex.org/W2034941317","https://openalex.org/W2037145905","https://openalex.org/W2042129725","https://openalex.org/W2043212464","https://openalex.org/W2052030759","https://openalex.org/W2079433093","https://openalex.org/W2080096271","https://openalex.org/W2086801721","https://openalex.org/W2093426296","https://openalex.org/W2097980962","https://openalex.org/W2114520383","https://openalex.org/W2122098650","https://openalex.org/W2123493585","https://openalex.org/W2125015264","https://openalex.org/W2127639267","https://openalex.org/W2127760066","https://openalex.org/W2130479394","https://openalex.org/W2138040164","https://openalex.org/W2143462008","https://openalex.org/W2152083794","https://openalex.org/W2153983456","https://openalex.org/W2154296029","https://openalex.org/W2159307624","https://openalex.org/W2163135145","https://openalex.org/W2167901867","https://openalex.org/W2218526232","https://openalex.org/W2317066137","https://openalex.org/W2322309040","https://openalex.org/W2329862012","https://openalex.org/W4234428193","https://openalex.org/W4299796063"],"related_works":["https://openalex.org/W4312103688","https://openalex.org/W2575434942","https://openalex.org/W2047838177","https://openalex.org/W2329052364","https://openalex.org/W2064383522","https://openalex.org/W3113347309","https://openalex.org/W4282913408","https://openalex.org/W2584261332","https://openalex.org/W4243322502","https://openalex.org/W2037320233"],"abstract_inverted_index":{"INPHARMA":[0],"(interligand":[1],"nuclear":[2],"Overhauser":[3],"enhancement":[4],"for":[5,151,233],"pharmacophore":[6],"mapping)":[7],"determines":[8],"the":[9,17,25,38,45,51,55,73,76,81,88,103,120,133,169,174,177,190,217,221],"relative":[10],"orientation":[11],"of":[12,27,37,48,50,75,107,122,154,173,189,198],"two":[13,52],"competitive":[14],"ligands":[15,53],"in":[16,176,209],"protein":[18,39,127,200,223],"binding":[19],"pocket.":[20],"It":[21],"is":[22,93,100,115],"based":[23,86],"on":[24,87,220],"observation":[26],"interligand":[28],"transferred":[29],"NOEs":[30],"mediated":[31],"by":[32,195],"spin":[33],"diffusion":[34],"through":[35],"protons":[36],"and":[40,83,141],"is,":[41],"therefore,":[42],"sensitive":[43],"to":[44,71,118,168,227],"specific":[46,199],"interactions":[47],"each":[49],"with":[54,102],"protein.":[56],"We":[57],"show":[58],"how":[59],"this":[60,234],"information":[61],"can":[62],"be":[63,165,207],"directly":[64],"included":[65,138,208],"into":[66,95],"a":[67,96],"protein-ligand":[68],"docking":[69,109],"program":[70],"guide":[72],"prediction":[74],"complex":[77],"structures.":[78],"Agreement":[79],"between":[80],"experimental":[82],"back-calculated":[84],"spectra":[85],"full":[89],"relaxation":[90],"matrix":[91],"approach":[92],"translated":[94],"score":[97,114],"contribution":[98],"that":[99],"combined":[101,113],"scoring":[104],"function":[105],"ChemPLP":[106],"our":[108],"tool":[110],"PLANTS.":[111],"This":[112,214],"then":[116],"used":[117,222],"predict":[119],"poses":[121],"five":[123],"weakly":[124],"bound":[125],"cAMP-dependent":[126],"kinase":[128],"(PKA)":[129],"ligands.":[130,156],"After":[131],"optimizing":[132],"setup,":[134],"which":[135,180],"finally":[136],"also":[137],"trNOE":[139],"data":[140],"optimized":[142],"protonation":[143],"states,":[144],"very":[145],"good":[146],"success":[147],"rates":[148],"were":[149],"obtained":[150,166],"all":[152],"combinations":[153],"three":[155],"For":[157],"one":[158],"additional":[159],"ligand,":[160],"no":[161],"conclusive":[162],"results":[163],"could":[164],"due":[167],"ambiguous":[170],"electron":[171],"density":[172],"ligand":[175,185,192],"X-ray":[178],"structure,":[179],"does":[181],"not":[182,231],"disprove":[183],"alternative":[184],"poses.":[186],"The":[187],"failures":[188],"remaining":[191],"are":[193],"caused":[194],"suboptimal":[196],"locations":[197],"side":[201],"chains.":[202],"Therefore,":[203],"side-chain":[204],"flexibility":[205],"should":[206],"an":[210],"improved":[211,228],"INPHARMA-PLANTS":[212],"version.":[213],"will":[215],"reduce":[216],"strong":[218],"dependence":[219],"input":[224],"structure":[225],"leading":[226],"scores":[229],"overall,":[230],"only":[232],"last":[235],"ligand.":[236]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}