{"id":"https://openalex.org/W4386726102","doi":"https://doi.org/10.1007/s10822-023-00529-x","title":"Exploring DrugCentral: from molecular structures to clinical effects","display_name":"Exploring DrugCentral: from molecular structures to clinical effects","publication_year":2023,"publication_date":"2023-09-14","ids":{"openalex":"https://openalex.org/W4386726102","doi":"https://doi.org/10.1007/s10822-023-00529-x","pmid":"https://pubmed.ncbi.nlm.nih.gov/37707619"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00529-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00529-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00529-x.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"review","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00529-x.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5059842265","display_name":"Liliana Halip","orcid":"https://orcid.org/0000-0002-2600-0186"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":true,"raw_author_name":"Liliana Halip","raw_affiliation_strings":["Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001136257","display_name":"Sorin Avram","orcid":"https://orcid.org/0000-0002-4816-7446"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Sorin Avram","raw_affiliation_strings":["Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5023930270","display_name":"Ramona Curp\u0103n","orcid":"https://orcid.org/0000-0003-0268-7291"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Ramona Curpan","raw_affiliation_strings":["Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009965452","display_name":"Ana Borota","orcid":"https://orcid.org/0000-0003-1138-8357"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Ana Borota","raw_affiliation_strings":["Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072997237","display_name":"Alina Bora","orcid":"https://orcid.org/0000-0002-8526-7024"},"institutions":[{"id":"https://openalex.org/I58077936","display_name":"Romanian Academy","ror":"https://ror.org/0561n6946","country_code":"RO","type":"archive","lineage":["https://openalex.org/I58077936"]}],"countries":["RO"],"is_corresponding":false,"raw_author_name":"Alina Bora","raw_affiliation_strings":["Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania"],"affiliations":[{"raw_affiliation_string":"Department of Computational Chemistry, \"Coriolan Dragulescu\" Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]},{"raw_affiliation_string":"Department of Computational Chemistry, \u201cCoriolan Dragulescu\u201d Institute of Chemistry, Timisoara, Romania","institution_ids":["https://openalex.org/I58077936"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053220470","display_name":"Cristian Bologa","orcid":null},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cristian Bologa","raw_affiliation_strings":["Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA"],"affiliations":[{"raw_affiliation_string":"Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA","institution_ids":["https://openalex.org/I169521973"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061685157","display_name":"Tudor I. Oprea","orcid":"https://orcid.org/0000-0002-6195-6976"},"institutions":[{"id":"https://openalex.org/I169521973","display_name":"University of New Mexico","ror":"https://ror.org/05fs6jp91","country_code":"US","type":"education","lineage":["https://openalex.org/I169521973"]},{"id":"https://openalex.org/I4210134440","display_name":"Expert System (Italy)","ror":"https://ror.org/032av0b93","country_code":"IT","type":"company","lineage":["https://openalex.org/I4210134440"]}],"countries":["IT","US"],"is_corresponding":false,"raw_author_name":"Tudor I. Oprea","raw_affiliation_strings":["Expert Systems Inc, San Diego, CA, USA. toprea@salud.unm.edu","Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA. toprea@salud.unm.edu","Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA"],"affiliations":[{"raw_affiliation_string":"Expert Systems Inc, San Diego, CA, USA. toprea@salud.unm.edu","institution_ids":["https://openalex.org/I4210134440"]},{"raw_affiliation_string":"Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA. toprea@salud.unm.edu","institution_ids":["https://openalex.org/I169521973"]},{"raw_affiliation_string":"Translational Informatics Division, Department of Internal Medicine, University of New Mexico School of Medicine, Albuquerque, NM, USA","institution_ids":["https://openalex.org/I169521973"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5059842265"],"corresponding_institution_ids":["https://openalex.org/I58077936"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":1.9908,"has_fulltext":true,"cited_by_count":10,"citation_normalized_percentile":{"value":0.88703068,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"37","issue":"12","first_page":"681","last_page":"694"},"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/T12255","display_name":"Biosimilars and Bioanalytical Methods","score":0.9915000200271606,"subfield":{"id":"https://openalex.org/subfields/2403","display_name":"Immunology"},"field":{"id":"https://openalex.org/fields/24","display_name":"Immunology and Microbiology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10375","display_name":"Pharmacogenetics and Drug Metabolism","score":0.9781000018119812,"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/drug-repositioning","display_name":"Drug repositioning","score":0.9276536703109741},{"id":"https://openalex.org/keywords/repurposing","display_name":"Repurposing","score":0.7706857919692993},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6377819776535034},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6287518739700317},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.6285819411277771},{"id":"https://openalex.org/keywords/resource","display_name":"Resource (disambiguation)","score":0.587888777256012},{"id":"https://openalex.org/keywords/key","display_name":"Key (lock)","score":0.5138402581214905},{"id":"https://openalex.org/keywords/drug-development","display_name":"Drug development","score":0.461618036031723},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4423142075538635},{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.42962637543678284},{"id":"https://openalex.org/keywords/pharmacovigilance","display_name":"Pharmacovigilance","score":0.42002519965171814},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2452300786972046},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.21358615159988403},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.16300946474075317},{"id":"https://openalex.org/keywords/computer-security","display_name":"Computer security","score":0.11220920085906982},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.08652046322822571},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08530887961387634}],"concepts":[{"id":"https://openalex.org/C103637391","wikidata":"https://www.wikidata.org/wiki/Q5308921","display_name":"Drug repositioning","level":3,"score":0.9276536703109741},{"id":"https://openalex.org/C519536355","wikidata":"https://www.wikidata.org/wiki/Q21021151","display_name":"Repurposing","level":2,"score":0.7706857919692993},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6377819776535034},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6287518739700317},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.6285819411277771},{"id":"https://openalex.org/C206345919","wikidata":"https://www.wikidata.org/wiki/Q20380951","display_name":"Resource (disambiguation)","level":2,"score":0.587888777256012},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.5138402581214905},{"id":"https://openalex.org/C64903051","wikidata":"https://www.wikidata.org/wiki/Q2198549","display_name":"Drug development","level":3,"score":0.461618036031723},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4423142075538635},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.42962637543678284},{"id":"https://openalex.org/C57658597","wikidata":"https://www.wikidata.org/wiki/Q1550789","display_name":"Pharmacovigilance","level":3,"score":0.42002519965171814},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2452300786972046},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.21358615159988403},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.16300946474075317},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.11220920085906982},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.08652046322822571},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08530887961387634},{"id":"https://openalex.org/C31258907","wikidata":"https://www.wikidata.org/wiki/Q1301371","display_name":"Computer network","level":1,"score":0.0},{"id":"https://openalex.org/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0},{"id":"https://openalex.org/C548081761","wikidata":"https://www.wikidata.org/wiki/Q180388","display_name":"Waste management","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016503","descriptor_name":"Drug Delivery Systems","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":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058492","descriptor_name":"Drug Repositioning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D064420","descriptor_name":"Drug-Related Side Effects and Adverse Reactions","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-023-00529-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00529-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00529-x.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:37707619","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37707619","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:10692006","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/10692006","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC10692006/pdf/10822_2023_Article_529.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-023-00529-x","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-023-00529-x","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-023-00529-x.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G3395463761","display_name":null,"funder_award_id":"U24 CA224370","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4386726102.pdf","grobid_xml":"https://content.openalex.org/works/W4386726102.grobid-xml"},"referenced_works_count":54,"referenced_works":["https://openalex.org/W1559072304","https://openalex.org/W1574994167","https://openalex.org/W1778745885","https://openalex.org/W1935434993","https://openalex.org/W1989756416","https://openalex.org/W1996202645","https://openalex.org/W2033495141","https://openalex.org/W2060992818","https://openalex.org/W2082549235","https://openalex.org/W2085752173","https://openalex.org/W2115086145","https://openalex.org/W2117022661","https://openalex.org/W2134289054","https://openalex.org/W2135732933","https://openalex.org/W2159583324","https://openalex.org/W2404369708","https://openalex.org/W2537627201","https://openalex.org/W2539985226","https://openalex.org/W2558217333","https://openalex.org/W2612467560","https://openalex.org/W2788451340","https://openalex.org/W2807209585","https://openalex.org/W2898000464","https://openalex.org/W2899292521","https://openalex.org/W2900090807","https://openalex.org/W2924533776","https://openalex.org/W2952200877","https://openalex.org/W2977935734","https://openalex.org/W2986115017","https://openalex.org/W2998400169","https://openalex.org/W3016161809","https://openalex.org/W3033559278","https://openalex.org/W3082453120","https://openalex.org/W3094560806","https://openalex.org/W3094762523","https://openalex.org/W3095380161","https://openalex.org/W3112376646","https://openalex.org/W3139062830","https://openalex.org/W3140107645","https://openalex.org/W3176932864","https://openalex.org/W3211729973","https://openalex.org/W4213413240","https://openalex.org/W4214866464","https://openalex.org/W4220777230","https://openalex.org/W4220784339","https://openalex.org/W4220785309","https://openalex.org/W4225150517","https://openalex.org/W4225319049","https://openalex.org/W4248107770","https://openalex.org/W4291298100","https://openalex.org/W4294576509","https://openalex.org/W4310945327","https://openalex.org/W4367843506","https://openalex.org/W4393509527"],"related_works":["https://openalex.org/W2899096130","https://openalex.org/W3190782215","https://openalex.org/W2902729297","https://openalex.org/W3110500039","https://openalex.org/W4255531208","https://openalex.org/W4320009247","https://openalex.org/W4206422705","https://openalex.org/W3186872001","https://openalex.org/W3174741986","https://openalex.org/W4387302591"],"abstract_inverted_index":{"DrugCentral,":[0],"accessible":[1],"at":[2],"https://drugcentral.org":[3],",":[4],"is":[5],"an":[6],"open-access":[7],"online":[8],"drug":[9,25,52,72,96,123,192,215],"information":[10,39,79,97],"repository.":[11],"It":[12],"covers":[13],"over":[14,60],"4950":[15],"drugs,":[16],"incorporating":[17],"structural,":[18],"physicochemical,":[19],"and":[20,28,63,68,98,204],"pharmacological":[21],"details":[22],"to":[23,83,121,136,164,211],"support":[24,122],"discovery,":[26],"development,":[27],"repositioning.":[29],"With":[30],"around":[31,69],"20,000":[32],"bioactivity":[33],"data":[34,118,210],"points,":[35],"manual":[36],"curation":[37],"enhances":[38],"from":[40,74,80,119],"several":[41],"major":[42],"digital":[43],"sources.":[44],"Approximately":[45],"724":[46],"mechanism-of-action":[47],"(MoA)":[48],"targets":[49,135,146],"offer":[50],"updated":[51],"target":[53],"insights.":[54],"The":[55],"platform":[56],"captures":[57],"clinical":[58],"data:":[59],"14,300":[61],"on-":[62],"off-label":[64],"uses,":[65],"27,000":[66],"contraindications,":[67],"340,000":[70],"adverse":[71],"events":[73],"pharmacovigilance":[75],"reports.":[76],"DrugCentral":[77,102,120,207],"encompasses":[78],"molecular":[81],"structures":[82],"marketed":[84],"formulations,":[85],"providing":[86],"a":[87,103,110,138,148],"comprehensive":[88],"pharmaceutical":[89],"reference.":[90],"Users":[91],"can":[92,171],"easily":[93],"navigate":[94],"basic":[95],"key":[99],"features,":[100],"making":[101],"versatile,":[104],"unique":[105],"resource.":[106],"Furthermore,":[107],"we":[108,114],"present":[109],"use-case":[111],"example":[112],"where":[113],"utilize":[115],"experimentally":[116],"determined":[117],"repurposing.":[124],"A":[125],"minimum":[126],"activity":[127],"threshold":[128,150],"t":[129,154,170,180],"should":[130],"be":[131,172],"considered":[132],"against":[133],"novel":[134],"repurpose":[137],"drug.":[139],"Analyzing":[140],"1156":[141],"bioactivities":[142],"for":[143,185,214],"human":[144],"MoA":[145],"suggests":[147],"general":[149],"of":[151,166],"1":[152],"\u00b5M:":[153],"=":[155,181],"6":[156],"when":[157],"expressed":[158],"as":[159],"-":[160,183,188],"log[Activity(M)]).":[161],"This":[162],"applies":[163],"87%":[165],"the":[167,191],"drugs.":[168],"Moreover,":[169],"refined":[173],"empirically":[174],"based":[175],"on":[176],"water":[177],"solubility":[178],"(S):":[179],"3":[182],"logS,":[184],"logS":[186],"<":[187],"3.":[189],"Alongside":[190],"repurposing":[193,216],"classification":[194],"scheme,":[195],"which":[196],"considers":[197],"intellectual":[198],"property":[199],"rights,":[200],"market":[201,205],"exclusivity":[202],"protections,":[203],"accessibility,":[206],"provides":[208],"valuable":[209],"prioritize":[212],"candidates":[213],"programs":[217],"efficiently.":[218]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":2}],"updated_date":"2026-03-25T14:56:36.534964","created_date":"2025-10-10T00:00:00"}
