{"id":"https://openalex.org/W2134846259","doi":"https://doi.org/10.1186/1758-2946-6-s1-p25","title":"De novo design of selective compounds: a fragment-based pipeline applied to the \u03b22 adrenergic receptor","display_name":"De novo design of selective compounds: a fragment-based pipeline applied to the \u03b22 adrenergic receptor","publication_year":2014,"publication_date":"2014-03-01","ids":{"openalex":"https://openalex.org/W2134846259","doi":"https://doi.org/10.1186/1758-2946-6-s1-p25","mag":"2134846259"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-s1-p25","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p25","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P25","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P25","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5063979739","display_name":"Florent Chevillard","orcid":"https://orcid.org/0000-0003-1460-1053"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Florent Chevillard","raw_affiliation_strings":["Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 6-10, 35037, Marburg, Germany","Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany"],"affiliations":[{"raw_affiliation_string":"Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 6-10, 35037, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5048470753","display_name":"Peter Kolb","orcid":"https://orcid.org/0000-0003-4089-614X"},"institutions":[{"id":"https://openalex.org/I161103922","display_name":"Philipps University of Marburg","ror":"https://ror.org/01rdrb571","country_code":"DE","type":"education","lineage":["https://openalex.org/I161103922"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Peter Kolb","raw_affiliation_strings":["Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 6-10, 35037, Marburg, Germany","Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany"],"affiliations":[{"raw_affiliation_string":"Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marbacher Weg 6-10, 35037, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]},{"raw_affiliation_string":"Kolblab, Institute of Pharmaceutical Chemistry, Philipps-University Marburg, Marburg, Germany","institution_ids":["https://openalex.org/I161103922"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5063979739"],"corresponding_institution_ids":["https://openalex.org/I161103922"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.11534529,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":1.0,"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/T10814","display_name":"Neuropeptides and Animal Physiology","score":0.9990000128746033,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T13338","display_name":"Pharmacological Effects and Assays","score":0.9973999857902527,"subfield":{"id":"https://openalex.org/subfields/1103","display_name":"Animal Science and Zoology"},"field":{"id":"https://openalex.org/fields/11","display_name":"Agricultural and Biological Sciences"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6272981762886047},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5981402397155762},{"id":"https://openalex.org/keywords/\u03b22-adrenergic-receptor","display_name":"\u03b22 adrenergic receptor","score":0.5938275456428528},{"id":"https://openalex.org/keywords/scaffold","display_name":"Scaffold","score":0.5565405488014221},{"id":"https://openalex.org/keywords/g-protein-coupled-receptor","display_name":"G protein-coupled receptor","score":0.5018444061279297},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.47599470615386963},{"id":"https://openalex.org/keywords/pipeline","display_name":"Pipeline (software)","score":0.4673949182033539},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.46479955315589905},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.45025435090065},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.32485127449035645},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.16184169054031372},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.14239436388015747},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12120625376701355},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.1095665693283081}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6272981762886047},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5981402397155762},{"id":"https://openalex.org/C3018209156","wikidata":"https://www.wikidata.org/wiki/Q287961","display_name":"\u03b22 adrenergic receptor","level":4,"score":0.5938275456428528},{"id":"https://openalex.org/C89429830","wikidata":"https://www.wikidata.org/wiki/Q735710","display_name":"Scaffold","level":2,"score":0.5565405488014221},{"id":"https://openalex.org/C135285700","wikidata":"https://www.wikidata.org/wiki/Q38173","display_name":"G protein-coupled receptor","level":3,"score":0.5018444061279297},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.47599470615386963},{"id":"https://openalex.org/C43521106","wikidata":"https://www.wikidata.org/wiki/Q2165493","display_name":"Pipeline (software)","level":2,"score":0.4673949182033539},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.46479955315589905},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.45025435090065},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.32485127449035645},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.16184169054031372},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.14239436388015747},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12120625376701355},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.1095665693283081},{"id":"https://openalex.org/C2778938600","wikidata":"https://www.wikidata.org/wiki/Q389934","display_name":"Agonist","level":3,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"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/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-6-s1-p25","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p25","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P25","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmh:oai:europepmc.org:2972182","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980127","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-6-s1-p25","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p25","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P25","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/10","score":0.6600000262260437,"display_name":"Reduced inequalities"}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2134846259.pdf","grobid_xml":"https://content.openalex.org/works/W2134846259.grobid-xml"},"referenced_works_count":2,"referenced_works":["https://openalex.org/W2080231167","https://openalex.org/W2104477830"],"related_works":["https://openalex.org/W1973480752","https://openalex.org/W2805502594","https://openalex.org/W4253208712","https://openalex.org/W3132641048","https://openalex.org/W2217679042","https://openalex.org/W1603677234","https://openalex.org/W2525971763","https://openalex.org/W2984753899","https://openalex.org/W2783178962","https://openalex.org/W1896179566"],"abstract_inverted_index":{"GPCRs":[0],"play":[1],"a":[2,86,153,162],"key":[3],"role":[4],"in":[5,11,53,57,73,105],"transmembrane":[6],"signaling":[7],"and":[8,22,55,133,156],"are":[9,28,118],"involved":[10,52],"many":[12],"physiological":[13],"processes,":[14],"such":[15],"as":[16],"regulation":[17],"of":[18,65,76,103],"behavior,":[19],"heart":[20],"rate":[21],"the":[23,39,58,66,74,95,111,123,158],"immune":[24],"system.":[25],"Therefore":[26],"they":[27],"very":[29],"important":[30],"targets":[31],"for":[32,94,135],"pharmaceutical":[33],"agents.":[34],"Our":[35,138],"project":[36],"focuses":[37],"on":[38],"2":[40,45,48,67,96],"Adrenergic":[41],"Receptor":[42],"[1,2]":[43],"(":[44],"AR).":[46],"The":[47,61,98,114],"AR":[49,68],"is":[50],"mainly":[51],"vasodilation":[54],"bronchodilation":[56],"human":[59],"body.":[60],"recently":[62],"solved":[63],"structures":[64],"open":[69],"up":[70],"new":[71],"possibilities":[72],"design":[75],"novel":[77],"specific":[78],"ligands":[79,144],"using":[80],"structure-based":[81],"approaches.":[82],"Here,":[83],"we":[84],"describe":[85],"pipeline":[87],"to":[88,122,152],"grow":[89],"an":[90],"unspecific":[91],"fragment-sized":[92],"scaffold":[93,155],"AR.":[97],"protocol":[99],"uses":[100],"focused":[101],"docking":[102,132],"fragments":[104,117,151],"two":[106],"different":[107],"zones":[108],"identified":[109,147],"within":[110],"binding":[112],"site.":[113],"top":[115],"ranked":[116],"then":[119],"computationally":[120],"added":[121],"core":[124,154],"scaffold,":[125],"filtered,":[126],"minimized,":[127],"evaluated":[128],"by":[129,148],"flexible":[130],"ligand":[131],"inspected":[134],"later":[136],"synthesis.":[137],"initial":[139],"results":[140],"show":[141],"that":[142,157],"promising":[143],"can":[145],"be":[146],"adding":[149],"discriminating":[150],"generated":[159],"compounds":[160],"provide":[161],"reasonable":[163],"synthetic":[164],"accessibility.":[165]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2016-06-24T00:00:00"}
