{"id":"https://openalex.org/W3157784408","doi":"https://doi.org/10.1021/acs.jcim.0c01227","title":"Toward an Understanding of Pan-Assay Interference Compounds and Promiscuity: A Structural Perspective on Binding Modes","display_name":"Toward an Understanding of Pan-Assay Interference Compounds and Promiscuity: A Structural Perspective on Binding Modes","publication_year":2021,"publication_date":"2021-04-26","ids":{"openalex":"https://openalex.org/W3157784408","doi":"https://doi.org/10.1021/acs.jcim.0c01227","mag":"3157784408","pmid":"https://pubmed.ncbi.nlm.nih.gov/33899463"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c01227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01227","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/A5070924768","display_name":"Sarah Naomi Bolz","orcid":"https://orcid.org/0000-0003-1943-0126"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"Technische Universit\u00e4t Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sarah Naomi Bolz","raw_affiliation_strings":["Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany"],"raw_orcid":"https://orcid.org/0000-0003-1943-0126","affiliations":[{"raw_affiliation_string":"Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081116676","display_name":"Melissa F. Adasme","orcid":"https://orcid.org/0000-0003-2217-4629"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"Technische Universit\u00e4t Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Melissa F. Adasme","raw_affiliation_strings":["Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany"],"raw_orcid":"https://orcid.org/0000-0003-2217-4629","affiliations":[{"raw_affiliation_string":"Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5016411406","display_name":"Michael Schroeder","orcid":"https://orcid.org/0000-0003-2848-6949"},"institutions":[{"id":"https://openalex.org/I78650965","display_name":"Technische Universit\u00e4t Dresden","ror":"https://ror.org/042aqky30","country_code":"DE","type":"education","lineage":["https://openalex.org/I78650965"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Michael Schroeder","raw_affiliation_strings":["Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Biotechnology Center (BIOTEC), Technische Universit\u00e4t Dresden, 01307 Dresden, Germany","institution_ids":["https://openalex.org/I78650965"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5016411406"],"corresponding_institution_ids":["https://openalex.org/I78650965"],"apc_list":null,"apc_paid":null,"fwci":5.1743,"has_fulltext":false,"cited_by_count":74,"citation_normalized_percentile":{"value":0.95890171,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"61","issue":"5","first_page":"2248","last_page":"2262"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9979000091552734,"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/T11663","display_name":"Viral Infectious Diseases and Gene Expression in Insects","score":0.9876999855041504,"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/perspective","display_name":"Perspective (graphical)","score":0.5548645853996277},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5280835628509521},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.523490309715271},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.4987201690673828},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4493556022644043},{"id":"https://openalex.org/keywords/non-covalent-interactions","display_name":"Non-covalent interactions","score":0.4487322270870209},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.4259151220321655},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3251851797103882},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2899700403213501},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.18298304080963135}],"concepts":[{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.5548645853996277},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5280835628509521},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.523490309715271},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.4987201690673828},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4493556022644043},{"id":"https://openalex.org/C137277065","wikidata":"https://www.wikidata.org/wiki/Q2915446","display_name":"Non-covalent interactions","level":4,"score":0.4487322270870209},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.4259151220321655},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3251851797103882},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2899700403213501},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.18298304080963135},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"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":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.0c01227","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c01227","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:33899463","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33899463","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":[{"id":"https://metadata.un.org/sdg/15","display_name":"Life in Land","score":0.6700000166893005}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W651058386","https://openalex.org/W1508604947","https://openalex.org/W1550953849","https://openalex.org/W1599749096","https://openalex.org/W1971157547","https://openalex.org/W1972821149","https://openalex.org/W1977570377","https://openalex.org/W1981737096","https://openalex.org/W1981988682","https://openalex.org/W1984673823","https://openalex.org/W1992578437","https://openalex.org/W1993700689","https://openalex.org/W2003364609","https://openalex.org/W2006436808","https://openalex.org/W2011301426","https://openalex.org/W2018661561","https://openalex.org/W2025816743","https://openalex.org/W2039636022","https://openalex.org/W2043509228","https://openalex.org/W2048245505","https://openalex.org/W2056511887","https://openalex.org/W2064841932","https://openalex.org/W2071487824","https://openalex.org/W2079913785","https://openalex.org/W2104598650","https://openalex.org/W2114850508","https://openalex.org/W2130479394","https://openalex.org/W2171604407","https://openalex.org/W2173920250","https://openalex.org/W2261131592","https://openalex.org/W2271027226","https://openalex.org/W2558999090","https://openalex.org/W2567534979","https://openalex.org/W2586253560","https://openalex.org/W2606217927","https://openalex.org/W2624947700","https://openalex.org/W2735467165","https://openalex.org/W2736173279","https://openalex.org/W2752444216","https://openalex.org/W2774836366","https://openalex.org/W2783556635","https://openalex.org/W2787229753","https://openalex.org/W2887346809","https://openalex.org/W2899070097","https://openalex.org/W2900813162","https://openalex.org/W2901411193","https://openalex.org/W2912673787","https://openalex.org/W2938574745","https://openalex.org/W2967462656","https://openalex.org/W2968707146","https://openalex.org/W2974382858","https://openalex.org/W2977966617","https://openalex.org/W2980013674","https://openalex.org/W2992920545","https://openalex.org/W2995020191","https://openalex.org/W2995188158","https://openalex.org/W2997165630","https://openalex.org/W2999369731","https://openalex.org/W3004450058","https://openalex.org/W3005347330","https://openalex.org/W3031591723","https://openalex.org/W3033112934","https://openalex.org/W3136918052","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W1570348606","https://openalex.org/W2167226024","https://openalex.org/W2075835708","https://openalex.org/W2073626691","https://openalex.org/W2097544532","https://openalex.org/W1973479917","https://openalex.org/W2337329154","https://openalex.org/W2951275810","https://openalex.org/W2462655579","https://openalex.org/W2328917962"],"abstract_inverted_index":{"Pan-assay":[0],"interference":[1],"compounds":[2,148],"(PAINS)":[3],"are":[4,22,27,94],"promiscuous":[5,155],"compound":[6],"classes":[7,77,100,130],"that":[8,38],"produce":[9,176],"false":[10],"positive":[11],"hits":[12,177],"in":[13,79,178],"high-throughput":[14],"screenings.":[15,180],"Yet,":[16],"the":[17,57,63,70,95,152,161],"mechanisms":[18,153],"of":[19,49,56,66,74,91,104,111,122,142,146,154],"PAINS":[20,26,50,76,99,112,123,129,168,175],"activity":[21],"poorly":[23],"understood.":[24],"Although":[25],"often":[28],"associated":[29],"with":[30,131,137,167],"protein":[31,85],"reactivity,":[32],"several":[33],"recent":[34],"studies":[35],"have":[36],"shown":[37],"they":[39],"also":[40],"mediate":[41],"noncovalent":[42,143],"interactions.":[43],"Aiming":[44],"at":[45],"a":[46,119,125],"deep":[47],"understanding":[48],"promiscuity,":[51],"we":[52],"performed":[53],"an":[54],"analysis":[55],"Protein":[58],"Data":[59],"Bank":[60],"to":[61,165,172],"characterize":[62],"binding":[64,71,105,115,133,144],"modes":[65,134,145],"PAINS.":[67],"We":[68],"explored":[69],"mode":[72,106,116],"conservation":[73],"34":[75],"present":[78],"871":[80],"ligands":[81],"and":[82,169],"among":[83],"517":[84],"targets.":[86],"The":[87,140],"two":[88],"major":[89],"findings":[90,158],"this":[92],"work":[93],"following:":[96],"First,":[97],"different":[98,102],"exhibit":[101],"levels":[103],"conservation.":[107],"Our":[108,157],"novel":[109],"classification":[110],"based":[113],"on":[114,151,163],"similarity":[117],"enables":[118],"rational":[120],"assessment":[121],"from":[124],"structural":[126],"perspective.":[127],"Second,":[128],"variable":[132],"can":[135],"bind":[136],"high":[138],"affinity.":[139],"evaluation":[141],"PAINS-like":[147],"sheds":[149],"light":[150],"binding.":[156],"could":[159],"facilitate":[160],"decisions":[162],"how":[164],"deal":[166],"help":[170],"scientists":[171],"understand":[173],"why":[174],"their":[179]},"counts_by_year":[{"year":2026,"cited_by_count":23},{"year":2025,"cited_by_count":17},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":3}],"updated_date":"2026-05-20T08:49:12.498775","created_date":"2025-10-10T00:00:00"}