{"id":"https://openalex.org/W3109549311","doi":"https://doi.org/10.1093/bioinformatics/btaa982","title":"Extended connectivity interaction features: improving binding affinity prediction through chemical description","display_name":"Extended connectivity interaction features: improving binding affinity prediction through chemical description","publication_year":2020,"publication_date":"2020-11-11","ids":{"openalex":"https://openalex.org/W3109549311","doi":"https://doi.org/10.1093/bioinformatics/btaa982","mag":"3109549311","pmid":"https://pubmed.ncbi.nlm.nih.gov/33226061"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btaa982","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaa982","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","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/A5035848321","display_name":"Norberto S\u00e1nchez\u2010Cruz","orcid":"https://orcid.org/0000-0003-2707-3966"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":true,"raw_author_name":"Norberto S\u00e1nchez-Cruz","raw_affiliation_strings":["Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico , Mexico City 04510, Mexico"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico , Mexico City 04510, Mexico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086421148","display_name":"Jos\u00e9 L. Medina\u2010Franco","orcid":"https://orcid.org/0000-0003-4940-1107"},"institutions":[{"id":"https://openalex.org/I8961855","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25","country_code":"MX","type":"education","lineage":["https://openalex.org/I8961855"]}],"countries":["MX"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 L Medina-Franco","raw_affiliation_strings":["Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico , Mexico City 04510, Mexico"],"affiliations":[{"raw_affiliation_string":"Department of Pharmacy, School of Chemistry, Universidad Nacional Aut\u00f3noma de M\u00e9xico , Mexico City 04510, Mexico","institution_ids":["https://openalex.org/I8961855"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5052116809","display_name":"Jordi Mestres","orcid":"https://orcid.org/0000-0002-5202-4501"},"institutions":[{"id":"https://openalex.org/I4210156091","display_name":"Thrombotargets (Spain)","ror":"https://ror.org/04p365m25","country_code":"ES","type":"company","lineage":["https://openalex.org/I4210156091"]},{"id":"https://openalex.org/I4210136145","display_name":"Municipal Institute for Medical Research","ror":"https://ror.org/039evc422","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210136145"]},{"id":"https://openalex.org/I4210156109","display_name":"Hospital del Mar Research Institute","ror":"https://ror.org/042nkmz09","country_code":"ES","type":"healthcare","lineage":["https://openalex.org/I4210156109","https://openalex.org/I4387153040"]},{"id":"https://openalex.org/I2801864671","display_name":"Barcelona Biomedical Research Park","ror":"https://ror.org/05sajct49","country_code":"ES","type":"facility","lineage":["https://openalex.org/I2801864671"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Jordi Mestres","raw_affiliation_strings":["Chemotargets SL, Parc Cientific de Barcelona (PCB) , 08028 Barcelona, Catalonia, Spain","Research Group on Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra, Parc de Recerca Biomedica (PRBB) , 08003 Barcelona, Catalonia, Spain"],"affiliations":[{"raw_affiliation_string":"Chemotargets SL, Parc Cientific de Barcelona (PCB) , 08028 Barcelona, Catalonia, Spain","institution_ids":["https://openalex.org/I4210156091"]},{"raw_affiliation_string":"Research Group on Systems Pharmacology, Research Program on Biomedical Informatics (GRIB), IMIM Hospital del Mar Medical Research Institute and University Pompeu Fabra, Parc de Recerca Biomedica (PRBB) , 08003 Barcelona, Catalonia, Spain","institution_ids":["https://openalex.org/I2801864671","https://openalex.org/I4210156109","https://openalex.org/I4210136145"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037789245","display_name":"Xavier Barril","orcid":"https://orcid.org/0000-0002-0281-1347"},"institutions":[{"id":"https://openalex.org/I11932220","display_name":"Instituci\u00f3 Catalana de Recerca i Estudis Avan\u00e7ats","ror":"https://ror.org/0371hy230","country_code":"ES","type":"nonprofit","lineage":["https://openalex.org/I11932220"]},{"id":"https://openalex.org/I71999127","display_name":"Universitat de Barcelona","ror":"https://ror.org/021018s57","country_code":"ES","type":"education","lineage":["https://openalex.org/I71999127"]},{"id":"https://openalex.org/I4388891874","display_name":"Institut de Biomedicina de la Universitat de Barcelona","ror":"https://ror.org/01y43zx14","country_code":null,"type":"education","lineage":["https://openalex.org/I4388891874","https://openalex.org/I71999127"]}],"countries":["ES"],"is_corresponding":false,"raw_author_name":"Xavier Barril","raw_affiliation_strings":["Catalan Institution for Research and Advanced Studies (ICREA) , 08010 Barcelona, Spain","Institut de Biomedicina de la Universitat de Barcelona (IBUB) and Facultat de Farmacia, Universitat de Barcelona , 08028 Barcelona, Spain"],"affiliations":[{"raw_affiliation_string":"Catalan Institution for Research and Advanced Studies (ICREA) , 08010 Barcelona, Spain","institution_ids":["https://openalex.org/I11932220"]},{"raw_affiliation_string":"Institut de Biomedicina de la Universitat de Barcelona (IBUB) and Facultat de Farmacia, Universitat de Barcelona , 08028 Barcelona, Spain","institution_ids":["https://openalex.org/I71999127","https://openalex.org/I4388891874"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5035848321"],"corresponding_institution_ids":["https://openalex.org/I8961855"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":null,"fwci":8.5266,"has_fulltext":false,"cited_by_count":119,"citation_normalized_percentile":{"value":0.98111953,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":100},"biblio":{"volume":"37","issue":"10","first_page":"1376","last_page":"1382"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.9886999726295471,"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/T10887","display_name":"Bioinformatics and Genomic Networks","score":0.9869999885559082,"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/computer-science","display_name":"Computer science","score":0.7278439998626709},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.5612627267837524},{"id":"https://openalex.org/keywords/affinities","display_name":"Affinities","score":0.553602397441864},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.539435088634491},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.5127426385879517},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.49458882212638855},{"id":"https://openalex.org/keywords/source-code","display_name":"Source code","score":0.4859298765659332},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4843198359012604},{"id":"https://openalex.org/keywords/interaction-information","display_name":"Interaction information","score":0.4441576600074768},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4389183521270752},{"id":"https://openalex.org/keywords/code","display_name":"Code (set theory)","score":0.43376854062080383},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18634074926376343},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12060552835464478},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.1019417941570282}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7278439998626709},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.5612627267837524},{"id":"https://openalex.org/C2780283098","wikidata":"https://www.wikidata.org/wiki/Q4688960","display_name":"Affinities","level":2,"score":0.553602397441864},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.539435088634491},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5127426385879517},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.49458882212638855},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.4859298765659332},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4843198359012604},{"id":"https://openalex.org/C38764148","wikidata":"https://www.wikidata.org/wiki/Q17098245","display_name":"Interaction information","level":2,"score":0.4441576600074768},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4389183521270752},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.43376854062080383},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18634074926376343},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12060552835464478},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.1019417941570282},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.0},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","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},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","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":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":"D008024","descriptor_name":"Ligands","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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1093/bioinformatics/btaa982","is_oa":false,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btaa982","pdf_url":null,"source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:33226061","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33226061","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":"Bioinformatics (Oxford, England)","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G8329367729","display_name":null,"funder_award_id":"LANCAD-UNAM-DGTIC-335","funder_id":"https://openalex.org/F4320323401","funder_display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico"}],"funders":[{"id":"https://openalex.org/F4320323401","display_name":"Universidad Nacional Aut\u00f3noma de M\u00e9xico","ror":"https://ror.org/01tmp8f25"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1527782499","https://openalex.org/W1950993160","https://openalex.org/W1969017960","https://openalex.org/W1974324284","https://openalex.org/W1985588649","https://openalex.org/W1988037271","https://openalex.org/W1993285168","https://openalex.org/W1993403967","https://openalex.org/W2009423060","https://openalex.org/W2013085020","https://openalex.org/W2043934142","https://openalex.org/W2044444984","https://openalex.org/W2049185580","https://openalex.org/W2050456292","https://openalex.org/W2073021822","https://openalex.org/W2075020622","https://openalex.org/W2101234009","https://openalex.org/W2102377211","https://openalex.org/W2114162221","https://openalex.org/W2134967712","https://openalex.org/W2143482176","https://openalex.org/W2148512505","https://openalex.org/W2550887636","https://openalex.org/W2587598315","https://openalex.org/W2610142609","https://openalex.org/W2618530766","https://openalex.org/W2741292700","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2792758786","https://openalex.org/W2792951589","https://openalex.org/W2889677957","https://openalex.org/W2898147652","https://openalex.org/W2902812092","https://openalex.org/W2912171584","https://openalex.org/W2922063386","https://openalex.org/W2944245644","https://openalex.org/W2951676304","https://openalex.org/W2963833291","https://openalex.org/W2963969719","https://openalex.org/W2974531988","https://openalex.org/W2980234582","https://openalex.org/W2982145277","https://openalex.org/W3005417975","https://openalex.org/W3021453944","https://openalex.org/W3098189759","https://openalex.org/W6675354045"],"related_works":["https://openalex.org/W4241081643","https://openalex.org/W1974414168","https://openalex.org/W1971291106","https://openalex.org/W1996889227","https://openalex.org/W2924053807","https://openalex.org/W1485106526","https://openalex.org/W3008230527","https://openalex.org/W3131522312","https://openalex.org/W2130606967","https://openalex.org/W3109549311"],"abstract_inverted_index":{"Supplementary":[0],"data":[1],"are":[2],"available":[3],"at":[4],"Bioinformatics":[5],"online.":[6]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":21},{"year":2024,"cited_by_count":33},{"year":2023,"cited_by_count":19},{"year":2022,"cited_by_count":24},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":1}],"updated_date":"2026-04-17T18:11:37.981687","created_date":"2025-10-10T00:00:00"}