{"id":"https://openalex.org/W4413043772","doi":"https://doi.org/10.1186/s13321-025-00978-6","title":"From molecules to data: the emerging impact of chemoinformatics in chemistry","display_name":"From molecules to data: the emerging impact of chemoinformatics in chemistry","publication_year":2025,"publication_date":"2025-08-07","ids":{"openalex":"https://openalex.org/W4413043772","doi":"https://doi.org/10.1186/s13321-025-00978-6","pmid":"https://pubmed.ncbi.nlm.nih.gov/40775368"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-00978-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00978-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00978-6","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":"review","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00978-6","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5119242750","display_name":"Anup Basnet Chetry","orcid":null},"institutions":[{"id":"https://openalex.org/I4210160545","display_name":"Mid Western University","ror":"https://ror.org/05hf7ba61","country_code":"NP","type":"education","lineage":["https://openalex.org/I4210160545"]}],"countries":["NP"],"is_corresponding":true,"raw_author_name":"Anup Basnet Chetry","raw_affiliation_strings":["Graduate School of Science and Technology, Midwest University, Birendranagar-6, Surkhet, Nepal. anup.basnet@mu.edu.np","Graduate School of Science and Technology, Midwest University, Birendranagar-6, Surkhet, Nepal"],"affiliations":[{"raw_affiliation_string":"Graduate School of Science and Technology, Midwest University, Birendranagar-6, Surkhet, Nepal. anup.basnet@mu.edu.np","institution_ids":[]},{"raw_affiliation_string":"Graduate School of Science and Technology, Midwest University, Birendranagar-6, Surkhet, Nepal","institution_ids":["https://openalex.org/I4210160545"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5049865744","display_name":"Keisuke Ohto","orcid":"https://orcid.org/0000-0002-5284-5019"},"institutions":[{"id":"https://openalex.org/I177136067","display_name":"Saga University","ror":"https://ror.org/04f4wg107","country_code":"JP","type":"education","lineage":["https://openalex.org/I177136067"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Keisuke Ohto","raw_affiliation_strings":["Department of Chemistry and Material Science, Saga University, Saga, Japan"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Material Science, Saga University, Saga, Japan","institution_ids":["https://openalex.org/I177136067"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5119242750"],"corresponding_institution_ids":["https://openalex.org/I4210160545"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":9.4358,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.98150224,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"17","issue":"1","first_page":"121","last_page":"121"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9951000213623047,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9542999863624573,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.9360891580581665},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.687889039516449},{"id":"https://openalex.org/keywords/big-data","display_name":"Big data","score":0.6765573024749756},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.6311022043228149},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5617769360542297},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.510478138923645},{"id":"https://openalex.org/keywords/analytics","display_name":"Analytics","score":0.4696328639984131},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.46587204933166504},{"id":"https://openalex.org/keywords/knowledge-extraction","display_name":"Knowledge extraction","score":0.4391842484474182},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3967287540435791},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.241647869348526},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.1285070776939392},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.10627257823944092}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.9360891580581665},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.687889039516449},{"id":"https://openalex.org/C75684735","wikidata":"https://www.wikidata.org/wiki/Q858810","display_name":"Big data","level":2,"score":0.6765573024749756},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.6311022043228149},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5617769360542297},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.510478138923645},{"id":"https://openalex.org/C79158427","wikidata":"https://www.wikidata.org/wiki/Q485396","display_name":"Analytics","level":2,"score":0.4696328639984131},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.46587204933166504},{"id":"https://openalex.org/C120567893","wikidata":"https://www.wikidata.org/wiki/Q1582085","display_name":"Knowledge extraction","level":2,"score":0.4391842484474182},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3967287540435791},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.241647869348526},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.1285070776939392},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.10627257823944092},{"id":"https://openalex.org/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","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":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-00978-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00978-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00978-6","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:40775368","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40775368","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:080e54edc8834d4980b921e54bd09dc0","is_oa":true,"landing_page_url":"https://doaj.org/article/080e54edc8834d4980b921e54bd09dc0","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 1-10 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12333164","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12333164","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-025-00978-6","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-00978-6","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-025-00978-6","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":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4413043772.pdf","grobid_xml":"https://content.openalex.org/works/W4413043772.grobid-xml"},"referenced_works_count":95,"referenced_works":["https://openalex.org/W83110349","https://openalex.org/W90609389","https://openalex.org/W587492838","https://openalex.org/W1570419641","https://openalex.org/W1966441763","https://openalex.org/W1973942480","https://openalex.org/W1978827558","https://openalex.org/W1990399577","https://openalex.org/W1993054314","https://openalex.org/W2035817174","https://openalex.org/W2041610798","https://openalex.org/W2044990793","https://openalex.org/W2053463521","https://openalex.org/W2059032294","https://openalex.org/W2075234145","https://openalex.org/W2117057011","https://openalex.org/W2128255639","https://openalex.org/W2130994761","https://openalex.org/W2134648236","https://openalex.org/W2143392414","https://openalex.org/W2148724859","https://openalex.org/W2153037537","https://openalex.org/W2158024647","https://openalex.org/W2201639514","https://openalex.org/W2220239985","https://openalex.org/W2263839430","https://openalex.org/W2264981159","https://openalex.org/W2317928565","https://openalex.org/W2327127510","https://openalex.org/W2334729021","https://openalex.org/W2478815458","https://openalex.org/W2492003141","https://openalex.org/W2497748342","https://openalex.org/W2508284186","https://openalex.org/W2517181693","https://openalex.org/W2610807327","https://openalex.org/W2769853272","https://openalex.org/W2770630458","https://openalex.org/W2771426093","https://openalex.org/W2801991413","https://openalex.org/W2809622743","https://openalex.org/W2884926181","https://openalex.org/W2900714044","https://openalex.org/W2901719664","https://openalex.org/W2921388193","https://openalex.org/W2932894357","https://openalex.org/W2944092052","https://openalex.org/W2946069302","https://openalex.org/W2951528848","https://openalex.org/W2982596783","https://openalex.org/W2996448308","https://openalex.org/W3001493945","https://openalex.org/W3001774108","https://openalex.org/W3047273263","https://openalex.org/W3054891022","https://openalex.org/W3097842688","https://openalex.org/W3122450308","https://openalex.org/W3126515710","https://openalex.org/W3137783979","https://openalex.org/W3157197496","https://openalex.org/W3187637292","https://openalex.org/W3192743355","https://openalex.org/W3194082573","https://openalex.org/W3198001848","https://openalex.org/W3201114462","https://openalex.org/W4210272263","https://openalex.org/W4210825589","https://openalex.org/W4224232334","https://openalex.org/W4239295284","https://openalex.org/W4248575351","https://openalex.org/W4280496215","https://openalex.org/W4283012064","https://openalex.org/W4293151577","https://openalex.org/W4293771607","https://openalex.org/W4308393575","https://openalex.org/W4311104054","https://openalex.org/W4317212613","https://openalex.org/W4382882902","https://openalex.org/W4383998216","https://openalex.org/W4384526017","https://openalex.org/W4385255465","https://openalex.org/W4388383461","https://openalex.org/W4389149579","https://openalex.org/W4390114224","https://openalex.org/W4391546844","https://openalex.org/W4392592017","https://openalex.org/W4392681188","https://openalex.org/W4393047117","https://openalex.org/W4399592444","https://openalex.org/W4401281117","https://openalex.org/W4401361210","https://openalex.org/W4401461011","https://openalex.org/W4401694141","https://openalex.org/W4404061254","https://openalex.org/W4405070512"],"related_works":["https://openalex.org/W1573015311","https://openalex.org/W2889938001","https://openalex.org/W4386509167","https://openalex.org/W3165034028","https://openalex.org/W1570419641","https://openalex.org/W4402084195","https://openalex.org/W1964657534","https://openalex.org/W2070692310","https://openalex.org/W4376484878","https://openalex.org/W2801991413"],"abstract_inverted_index":{"Chemoinformatics":[0],"is":[1,166,179],"a":[2,183,291],"rapidly":[3],"advancing":[4,187],"field":[5,137,178],"that":[6],"integrates":[7],"chemistry,":[8],"computer":[9],"science,":[10,43,253],"and":[11,18,29,44,53,69,79,89,102,144,160,172,190,229,238,251,259,268,278],"data":[12,88,114,156,231,276],"analysis":[13],"to":[14,32,62,86,155,181,194,217,284],"enhance":[15,218],"the":[16,60,74,108,118,136,169,177,202,271,285],"study":[17,243],"application":[19],"of":[20,76,110,120,174,205,288,294],"chemical":[21,37,87,146,188,240,296],"systems.":[22],"This":[23,199,281],"interdisciplinary":[24,161,279],"approach":[25],"leverages":[26],"computational":[27,158,212],"tools":[28,213],"large":[30],"datasets":[31],"drive":[33],"innovation":[34],"in":[35,49,186,207,224,248,261],"various":[36],"disciplines,":[38],"including":[39,128],"drug":[40,249],"discovery,":[41],"materials":[42,252],"environmental":[45],"chemistry.":[46],"Recent":[47],"advancements":[48,223],"artificial":[50,227],"intelligence":[51],"(AI)":[52],"machine":[54,225],"learning":[55],"(ML)":[56],"have":[57,106],"significantly":[58],"improved":[59,274],"ability":[61],"analyze":[63],"complex":[64],"datasets,":[65],"predict":[66],"molecular":[67,95,215,235],"properties,":[68],"design":[70,250],"new":[71,140],"compounds.":[72],"Additionally,":[73,263],"expansion":[75],"open-access":[77],"databases":[78],"collaborative":[80],"platforms":[81],"has":[82,116],"facilitated":[83],"broader":[84],"access":[85],"fostered":[90],"global":[91,196],"research":[92,189],"collaboration.":[93,162,280],"Sophisticated":[94],"modeling":[96,101],"techniques,":[97],"such":[98],"as":[99,290],"multi-scale":[100],"free":[103],"energy":[104],"calculations,":[105],"enhanced":[107],"accuracy":[109],"predictions,":[111],"while":[112],"big":[113,230],"analytics":[115],"enabled":[117],"extraction":[119],"valuable":[121],"insights":[122],"from":[123],"vast":[124],"datasets.":[125],"Emerging":[126],"technologies,":[127],"quantum":[129],"computing,":[130],"hold":[131],"promise":[132],"for":[133,142,168,273],"further":[134],"revolutionizing":[135],"by":[138,210],"offering":[139],"capabilities":[141],"simulating":[143],"optimizing":[145],"processes.":[147],"Despite":[148],"these":[149,164],"advancements,":[150],"chemoinformatics":[151,206,256,289],"faces":[152],"challenges":[153,165,267],"related":[154],"integrity,":[157],"demands,":[159],"Addressing":[163],"crucial":[167,292],"continued":[170],"growth":[171],"effectiveness":[173],"chemoinformatics.":[175],"Overall,":[176],"poised":[180],"play":[182],"pivotal":[184],"role":[185,287],"developing":[191],"innovative":[192],"solutions":[193],"address":[195],"challenges.Scientific":[197],"contribution":[198],"article":[200],"highlights":[201],"growing":[203],"impact":[204],"modern":[208,295],"chemistry":[209],"integrating":[211],"with":[214],"science":[216],"data-driven":[219],"discovery.":[220],"It":[221],"explores":[222],"learning,":[226],"intelligence,":[228],"analytics,":[232],"which":[233],"improve":[234],"property":[236],"predictions":[237],"accelerate":[239],"innovations.":[241],"The":[242],"also":[244],"discusses":[245],"key":[246],"applications":[247],"demonstrating":[254],"how":[255],"drives":[257],"efficiency":[258],"sustainability":[260],"research.":[262,297],"it":[264],"outlines":[265],"future":[266],"opportunities,":[269],"emphasizing":[270],"need":[272],"algorithms,":[275],"standardization,":[277],"work":[282],"contributes":[283],"evolving":[286],"pillar":[293]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":2}],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-10-10T00:00:00"}
