{"id":"https://openalex.org/W3204734866","doi":"https://doi.org/10.1021/acs.jcim.1c00498","title":"Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach","display_name":"Quantitative Polypharmacology Profiling Based on a Multifingerprint Similarity Predictive Approach","publication_year":2021,"publication_date":"2021-09-27","ids":{"openalex":"https://openalex.org/W3204734866","doi":"https://doi.org/10.1021/acs.jcim.1c00498","mag":"3204734866","pmid":"https://pubmed.ncbi.nlm.nih.gov/34570498"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00498","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00498","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/A5074347557","display_name":"Fulvio Ciriaco","orcid":"https://orcid.org/0000-0002-0695-6607"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Fulvio Ciriaco","raw_affiliation_strings":["Dipartimento di Chimica, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029372344","display_name":"Nicola Gambacorta","orcid":"https://orcid.org/0000-0003-1965-1519"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Nicola Gambacorta","raw_affiliation_strings":["Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016720100","display_name":"Domenico Alberga","orcid":null},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Domenico Alberga","raw_affiliation_strings":["Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024737795","display_name":"Orazio Nicolotti","orcid":"https://orcid.org/0000-0001-6533-5539"},"institutions":[{"id":"https://openalex.org/I5561750","display_name":"University of Bari Aldo Moro","ror":"https://ror.org/027ynra39","country_code":"IT","type":"education","lineage":["https://openalex.org/I5561750"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Orazio Nicolotti","raw_affiliation_strings":["Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy"],"raw_orcid":"https://orcid.org/0000-0001-6533-5539","affiliations":[{"raw_affiliation_string":"Dipartimento di Farmacia-Scienze del Farmaco, Universit\u00e0 degli Studi di Bari \u201cAldo Moro\u201d, Via E. Orabona, 4, I-70126 Bari, Italy","institution_ids":["https://openalex.org/I5561750"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5024737795"],"corresponding_institution_ids":["https://openalex.org/I5561750"],"apc_list":null,"apc_paid":null,"fwci":4.1094,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.94532042,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"61","issue":"10","first_page":"4868","last_page":"4876"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9729999899864197,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12817","display_name":"Pharmacological Effects of Natural Compounds","score":0.964900016784668,"subfield":{"id":"https://openalex.org/subfields/3004","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chembl","display_name":"chEMBL","score":0.8396837711334229},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.7935081720352173},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.6114098429679871},{"id":"https://openalex.org/keywords/profiling","display_name":"Profiling (computer programming)","score":0.5137578248977661},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.446539968252182},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4369845390319824},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3865443170070648},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.25051310658454895},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19202688336372375}],"concepts":[{"id":"https://openalex.org/C63222358","wikidata":"https://www.wikidata.org/wiki/Q6120337","display_name":"chEMBL","level":3,"score":0.8396837711334229},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7935081720352173},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.6114098429679871},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.5137578248977661},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.446539968252182},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4369845390319824},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3865443170070648},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.25051310658454895},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19202688336372375},{"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/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"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":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015203","descriptor_name":"Reproducibility of Results","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064798","descriptor_name":"Polypharmacology","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.1c00498","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00498","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:34570498","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34570498","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:ricerca.uniba.it:11586/383853","is_oa":false,"landing_page_url":"https://hdl.handle.net/11586/383853","pdf_url":null,"source":{"id":"https://openalex.org/S4377196296","display_name":"CINECA IRIS Institutional Research Information System (University of Bari Aldo Moro)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I5561750","host_organization_name":"University of Bari Aldo Moro","host_organization_lineage":["https://openalex.org/I5561750"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W2020019411","https://openalex.org/W2092053124","https://openalex.org/W2112415299","https://openalex.org/W2125033229","https://openalex.org/W2127587566","https://openalex.org/W2129434099","https://openalex.org/W2138512826","https://openalex.org/W2164575467","https://openalex.org/W2220358814","https://openalex.org/W2312272959","https://openalex.org/W2337551395","https://openalex.org/W2402506318","https://openalex.org/W2466294354","https://openalex.org/W2558999090","https://openalex.org/W2590907701","https://openalex.org/W2782280176","https://openalex.org/W2793951981","https://openalex.org/W2806547269","https://openalex.org/W2902800472","https://openalex.org/W2905261310","https://openalex.org/W2921840333","https://openalex.org/W2939293777","https://openalex.org/W2946412700","https://openalex.org/W2951683758","https://openalex.org/W3030439068","https://openalex.org/W3080742388","https://openalex.org/W3093645407","https://openalex.org/W3164507799","https://openalex.org/W3193489634"],"related_works":["https://openalex.org/W2800402488","https://openalex.org/W2155478691","https://openalex.org/W3005441379","https://openalex.org/W1552948952","https://openalex.org/W4388455891","https://openalex.org/W4310672789","https://openalex.org/W2096541451","https://openalex.org/W2767339031","https://openalex.org/W4321254242","https://openalex.org/W4385760073"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,10,64,94,169,182,189,195,209,222,235],"new":[3],"quantitative":[4],"ligand-based":[5],"bioactivity":[6,23],"prediction":[7,135],"approach":[8,143],"employing":[9,93],"multifingerprint":[11],"similarity":[12,37],"search":[13],"algorithm,":[14,163],"enabling":[15],"the":[16,28,31,48,51,61,112,115,119,138,186,201,204,213,226,230],"polypharmacological":[17],"profiling":[18],"of":[19,30,34,47,50,60,96,118,140,200,212,229,238],"small":[20],"molecules.":[21],"Quantitative":[22],"predictions":[24],"are":[25],"made":[26],"on":[27,128,246],"basis":[29],"statistical":[32],"distributions":[33],"multiple":[35,179],"Tanimoto":[36],"\u03b8":[38],"values,":[39],"calculated":[40],"through":[41],"13":[42],"different":[43],"molecular":[44],"fingerprints,":[45],"and":[46,103,114,132,184],"variation":[49],"measured":[52],"biological":[53],"activity,":[54],"reported":[55],"as":[56,74,76,81,83,168,188,194],"\u0394pIC50,":[57],"for":[58,144,221],"all":[59,199],"ligands":[62,86],"sharing":[63],"given":[65,223],"protein":[66,78],"drug":[67,79,232],"target.":[68],"The":[69,173],"application":[70],"data":[71],"set":[72,95],"comprises":[73],"much":[75],"4241":[77],"targets":[80],"well":[82],"418":[84],"485":[85],"selected":[87],"from":[88,234],"ChEMBL":[89],"(release":[90],"25)":[91],"by":[92],"well-defined":[97],"filtering":[98],"rules.":[99],"Several":[100],"large":[101,236],"internal":[102],"external":[104],"validation":[105],"studies":[106],"were":[107,152],"carried":[108,126,242],"out":[109,127,243],"to":[110,155,159,207],"demonstrate":[111],"robustness":[113],"predictive":[116,162],"potential":[117,231],"herein":[120],"proposed":[121,142],"method.":[122],"Additional":[123],"comparative":[124],"studies,":[125],"two":[129,149],"freely":[130,166],"available":[131,167],"well-known":[133],"ligand\u2013target":[134,146],"platforms,":[136],"demonstrated":[137],"reliability":[139],"our":[141,161],"accurate":[145],"matching.":[147],"Moreover,":[148],"applicative":[150],"cases":[151],"also":[153],"discussed":[154],"practically":[156],"describe":[157],"how":[158],"use":[160],"which":[164],"is":[165],"user-friendly":[170],"web":[171],"platform.":[172],"user":[174],"can":[175,240],"screen":[176],"single":[177],"or":[178,193],"queries":[180],"at":[181],"time":[183],"retrieve":[185],"output":[187],"terse":[190],"html":[191],"table":[192],"json":[196],"file":[197],"including":[198],"information":[202],"concerning":[203],"explored":[205],"similarities":[206],"obtain":[208],"deeper":[210],"understanding":[211],"results.":[214],"High-throughput":[215],"virtual":[216],"reverse":[217],"screening":[218],"campaigns,":[219],"allowing":[220],"query":[224],"compound":[225],"quick":[227],"detection":[228],"target":[233],"collection":[237],"them,":[239],"be":[241],"in":[244],"batch":[245],"demand.":[247]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":13}],"updated_date":"2026-06-06T09:05:17.133730","created_date":"2025-10-10T00:00:00"}