{"id":"https://openalex.org/W4409129104","doi":"https://doi.org/10.1186/s13321-025-00990-w","title":"The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation","display_name":"The evolution of open science in cheminformatics: a journey from closed systems to collaborative innovation","publication_year":2025,"publication_date":"2025-04-03","ids":{"openalex":"https://openalex.org/W4409129104","doi":"https://doi.org/10.1186/s13321-025-00990-w","pmid":"https://pubmed.ncbi.nlm.nih.gov/40181430"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00990-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00990-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00990-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"letter","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00990-w","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040194803","display_name":"Christoph Steinbeck","orcid":"https://orcid.org/0000-0001-6966-0814"},"institutions":[{"id":"https://openalex.org/I76198965","display_name":"Friedrich Schiller University Jena","ror":"https://ror.org/05qpz1x62","country_code":"DE","type":"education","lineage":["https://openalex.org/I76198965"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Christoph Steinbeck","raw_affiliation_strings":["Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, Jena, Germany. christoph.steinbeck@uni-jena.de"],"affiliations":[{"raw_affiliation_string":"Institute for Inorganic and Analytical Chemistry, Friedrich-Schiller-University, Jena, Germany. christoph.steinbeck@uni-jena.de","institution_ids":["https://openalex.org/I76198965"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5040194803"],"corresponding_institution_ids":["https://openalex.org/I76198965"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":20.0148,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.98832056,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":91,"max":100},"biblio":{"volume":"17","issue":"1","first_page":"44","last_page":"44"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},"topics":[{"id":"https://openalex.org/T11986","display_name":"Scientific Computing and Data Management","score":0.9948999881744385,"subfield":{"id":"https://openalex.org/subfields/1802","display_name":"Information Systems and Management"},"field":{"id":"https://openalex.org/fields/18","display_name":"Decision Sciences"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}},{"id":"https://openalex.org/T13937","display_name":"Genetics, Bioinformatics, and Biomedical Research","score":0.9815999865531921,"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/T11937","display_name":"Research Data Management Practices","score":0.9635999798774719,"subfield":{"id":"https://openalex.org/subfields/1710","display_name":"Information Systems"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.929125189781189},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.5357389450073242},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5308994054794312},{"id":"https://openalex.org/keywords/open-source","display_name":"Open source","score":0.42430296540260315},{"id":"https://openalex.org/keywords/world-wide-web","display_name":"World Wide Web","score":0.3418242931365967},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2092578411102295},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11895117163658142},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.1162780225276947}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.929125189781189},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.5357389450073242},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5308994054794312},{"id":"https://openalex.org/C3018397939","wikidata":"https://www.wikidata.org/wiki/Q3644502","display_name":"Open source","level":3,"score":0.42430296540260315},{"id":"https://openalex.org/C136764020","wikidata":"https://www.wikidata.org/wiki/Q466","display_name":"World Wide Web","level":1,"score":0.3418242931365967},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2092578411102295},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11895117163658142},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.1162780225276947},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00990-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00990-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00990-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:40181430","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40181430","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:13b46d9178d7444581659ce6743a3d46","is_oa":true,"landing_page_url":"https://doaj.org/article/13b46d9178d7444581659ce6743a3d46","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 17, Iss 1, Pp 1-6 (2025)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:10783168","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11969984","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00990-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00990-w","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00990-w","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.6299999952316284}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4409129104.pdf","grobid_xml":"https://content.openalex.org/works/W4409129104.grobid-xml"},"referenced_works_count":26,"referenced_works":["https://openalex.org/W1601495365","https://openalex.org/W1828735316","https://openalex.org/W1999145583","https://openalex.org/W2047600440","https://openalex.org/W2063783366","https://openalex.org/W2080133951","https://openalex.org/W2087563523","https://openalex.org/W2136623753","https://openalex.org/W2143392414","https://openalex.org/W2143614763","https://openalex.org/W2146538435","https://openalex.org/W2147085530","https://openalex.org/W2169678694","https://openalex.org/W2172143128","https://openalex.org/W2472803348","https://openalex.org/W2550353473","https://openalex.org/W2622236128","https://openalex.org/W2739783898","https://openalex.org/W2959973337","https://openalex.org/W3037283141","https://openalex.org/W3205240624","https://openalex.org/W4232006394","https://openalex.org/W4239696231","https://openalex.org/W4388455891","https://openalex.org/W4389976884","https://openalex.org/W4405506403"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W4405389230","https://openalex.org/W4405391376","https://openalex.org/W2917626761"],"abstract_inverted_index":{"Cheminformatics":[0],"has":[1,167],"significantly":[2],"transformed":[3],"over":[4],"the":[5,48,58,100,116,149,160,194],"past":[6],"four":[7],"decades,":[8],"evolving":[9],"from":[10],"a":[11,66],"field":[12],"dominated":[13],"by":[14,31,84],"proprietary":[15],"systems":[16],"to":[17,141,183],"one":[18],"increasingly":[19],"embracing":[20,200],"open":[21,126,153,191],"science":[22,154],"principles.":[23],"In":[24],"its":[25],"early":[26,52],"years,":[27],"cheminformatics":[28,197],"was":[29],"characterised":[30],"commercial":[32],"software":[33,46],"and":[34,40,51,63,79,92,94,108,120,128,172,186,205,208],"restricted":[35],"data":[36,74,106,134,144,170,184],"access,":[37],"limiting":[38],"collaboration":[39],"reproducibility.":[41],"The":[42,156],"advent":[43],"of":[44,152,159,196],"open-source":[45],"in":[47,69,146,174,180],"late":[49],"1990s":[50],"2000s,":[53],"including":[54,115],"tools":[55],"such":[56,76,98],"as":[57,77,99],"Chemistry":[59],"Development":[60],"Kit":[61],"(CDK)":[62],"RDKit,":[64],"played":[65],"crucial":[67],"role":[68],"democratising":[70],"computational":[71,175],"chemistry.":[72,176],"Open":[73,121],"initiatives,":[75],"PubChem":[78],"NMRShiftDB,":[80],"further":[81,168],"enhanced":[82],"accessibility":[83],"providing":[85],"freely":[86],"available":[87],"chemical":[88],"information,":[89],"fostering":[90],"transparency":[91],"interoperability":[93],"introducing":[95],"key":[96],"standards,":[97],"International":[101],"Chemical":[102],"Identifier":[103],"(InChI),":[104],"revolutionised":[105],"integration":[107],"retrieval":[109],"across":[110],"diverse":[111],"platforms.":[112],"Community-driven":[113],"efforts,":[114],"Blue":[117],"Obelisk":[118],"movement":[119],"Notebook":[122],"Science,":[123],"have":[124,139],"promoted":[125],"methodologies":[127],"collaborative":[129],"research.":[130],"More":[131],"recently,":[132],"national":[133],"infrastructure":[135],"projects":[136],"like":[137],"NFDI4Chem":[138],"aimed":[140],"standardise":[142],"research":[143],"management":[145],"cheminformatics,":[147],"ensuring":[148,187],"long-term":[150],"sustainability":[151],"practices.":[155],"increasing":[157],"adoption":[158],"FAIR":[161],"(Findable,":[162],"Accessible,":[163],"Interoperable,":[164],"Reusable)":[165],"principles":[166],"reinforced":[169],"sharing":[171,185],"reuse":[173],"Challenges":[177],"remain,":[178],"particularly":[179],"overcoming":[181],"resistance":[182],"sustainable":[188],"funding":[189],"for":[190],"projects.":[192],"However,":[193],"trajectory":[195],"demonstrates":[198],"that":[199],"openness":[201],"enhances":[202],"scientific":[203],"integrity":[204],"accelerates":[206],"discovery":[207],"innovation.":[209]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":1}],"updated_date":"2026-04-07T14:57:38.498316","created_date":"2025-10-10T00:00:00"}