{"id":"https://openalex.org/W2080500036","doi":"https://doi.org/10.1021/ci200064c","title":"Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening","display_name":"Rationalizing the Role of SAR Tolerance for Ligand-Based Virtual Screening","publication_year":2011,"publication_date":"2011-03-25","ids":{"openalex":"https://openalex.org/W2080500036","doi":"https://doi.org/10.1021/ci200064c","mag":"2080500036","pmid":"https://pubmed.ncbi.nlm.nih.gov/21438544"},"language":"en","primary_location":{"id":"doi:10.1021/ci200064c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200064c","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/A5027091309","display_name":"Peter Ripphausen","orcid":null},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Peter Ripphausen","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089699813","display_name":"Britta Nisius","orcid":null},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Britta Nisius","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040106421","display_name":"Mathias J. Wawer","orcid":"https://orcid.org/0000-0001-6664-0930"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Mathias Wawer","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039926688","display_name":"J\u00fcrgen Bajorath","orcid":"https://orcid.org/0000-0002-0557-5714"},"institutions":[{"id":"https://openalex.org/I135140700","display_name":"University of Bonn","ror":"https://ror.org/041nas322","country_code":"DE","type":"education","lineage":["https://openalex.org/I135140700"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"J\u00fcrgen Bajorath","raw_affiliation_strings":["Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany"],"affiliations":[{"raw_affiliation_string":"Department of Life Science Informatics, B-IT, LIMES Program Unit Chemical Biology and Medicinal Chemistry, Rheinische Friedrich-Wilhelms-Universit\u00e4t, Dahlmannstrasse 2, D-53113 Bonn, Germany","institution_ids":["https://openalex.org/I135140700"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5027091309"],"corresponding_institution_ids":["https://openalex.org/I135140700"],"apc_list":null,"apc_paid":null,"fwci":0.9415,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.75650308,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"51","issue":"4","first_page":"837","last_page":"842"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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"}},{"id":"https://openalex.org/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9921000003814697,"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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9473999738693237,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.6807339191436768},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.6778098344802856},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4477083683013916},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.4131857752799988},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.36471349000930786},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.35849693417549133},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.32289600372314453},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.31209784746170044},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.17515331506729126},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.11334154009819031},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.09766271710395813}],"concepts":[{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.6807339191436768},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6778098344802856},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4477083683013916},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.4131857752799988},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.36471349000930786},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.35849693417549133},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32289600372314453},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.31209784746170044},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.17515331506729126},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.11334154009819031},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.09766271710395813},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000071679","descriptor_name":"Glycogen Synthase Kinase 3 beta","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003196","descriptor_name":"Computer Graphics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":"Q000379","qualifier_name":"methods","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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D046609","descriptor_name":"Libraries, Digital","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046609","descriptor_name":"Libraries, Digital","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046609","descriptor_name":"Libraries, Digital","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci200064c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci200064c","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:21438544","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21438544","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":28,"referenced_works":["https://openalex.org/W1988037271","https://openalex.org/W1991229330","https://openalex.org/W1995246269","https://openalex.org/W2006243081","https://openalex.org/W2011773299","https://openalex.org/W2026921555","https://openalex.org/W2028265816","https://openalex.org/W2034541070","https://openalex.org/W2038984169","https://openalex.org/W2042007894","https://openalex.org/W2042202064","https://openalex.org/W2056881083","https://openalex.org/W2075132172","https://openalex.org/W2076046096","https://openalex.org/W2081595885","https://openalex.org/W2091146867","https://openalex.org/W2092157244","https://openalex.org/W2092419121","https://openalex.org/W2094120299","https://openalex.org/W2096864392","https://openalex.org/W2098935621","https://openalex.org/W2131397686","https://openalex.org/W2142369061","https://openalex.org/W2167482691","https://openalex.org/W2174592592","https://openalex.org/W2330150548","https://openalex.org/W2554073607","https://openalex.org/W2582743722"],"related_works":["https://openalex.org/W3180887190","https://openalex.org/W2320211095","https://openalex.org/W2308164565","https://openalex.org/W2062768126","https://openalex.org/W2922499735","https://openalex.org/W3003855012","https://openalex.org/W1566373881","https://openalex.org/W1557343999","https://openalex.org/W2347569454","https://openalex.org/W2393217312"],"abstract_inverted_index":{"It":[0,28],"is":[1,29,75],"well":[2,31],"appreciated":[3],"that":[4,51,178],"the":[5,19,42,49,52,59,78,106,119,149,165,196,206,212,216],"results":[6],"of":[7,25,44,54,62,80,89,108,121,129,152,159,167,186,198,218],"ligand-based":[8],"virtual":[9],"screening":[10,63],"(LBVS)":[11],"are":[12],"much":[13],"influenced":[14],"by":[15],"methodological":[16,68],"details,":[17],"given":[18],"generally":[20],"strong":[21],"compound":[22,95],"class":[23],"dependence":[24],"LBVS":[26,56,142,170,219],"methods.":[27],"less":[30],"understood":[32],"to":[33,67,84,117,184],"what":[34],"extent":[35],"structure-activity":[36],"relationship":[37],"(SAR)":[38],"characteristics":[39],"might":[40],"influence":[41],"outcome":[43],"LBVS.":[45],"We":[46],"have":[47],"assessed":[48],"hypothesis":[50],"success":[53],"prospective":[55],"depends":[57],"on":[58],"SAR":[60,73,98,103,122,161,174,189,203,209],"tolerance":[61,74,99,123,204],"targets,":[64],"in":[65],"addition":[66],"aspects.":[69],"In":[70,94,115,146],"this":[71],"context,":[72],"rationalized":[76],"as":[77,102],"ability":[79],"a":[81,199],"target":[82,135,207],"protein":[83],"specifically":[85],"interact":[86],"with":[87],"series":[88],"structurally":[90,109],"diverse":[91,110],"active":[92,131,154],"compounds.":[93],"data":[96],"sets,":[97],"articulates":[100],"itself":[101],"continuity,":[104],"i.e.,":[105],"presence":[107,197],"compounds":[111,130,155],"having":[112],"similar":[113],"potency.":[114],"order":[116],"analyze":[118],"role":[120],"for":[124,139],"LBVS,":[125],"activity":[126,150],"landscape":[127],"representations":[128],"against":[132],"16":[133],"different":[134],"proteins":[136],"were":[137,144],"generated":[138],"which":[140],"successful":[141],"applications":[143],"reported.":[145],"all":[147],"instances,":[148],"landscapes":[151],"known":[153],"contained":[156],"multiple":[157],"regions":[158,185],"local":[160,188],"continuity.":[162,190],"When":[163],"analyzing":[164],"location":[166],"newly":[168],"identified":[169],"hits":[171,180],"and":[172,215],"their":[173],"environments,":[175],"we":[176],"found":[177],"these":[179,193],"almost":[181],"exclusively":[182],"mapped":[183],"distinct":[187],"Taken":[191],"together,":[192],"findings":[194],"indicate":[195],"close":[200],"link":[201],"between":[202],"at":[205,211],"level,":[208,214],"continuity":[210],"ligand":[213],"probability":[217],"success.":[220]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
