{"id":"https://openalex.org/W4417534696","doi":"https://doi.org/10.1186/s13321-025-01124-y","title":"A quantum chemical dataset of interacting molecular pairs for chemical reaction studies","display_name":"A quantum chemical dataset of interacting molecular pairs for chemical reaction studies","publication_year":2025,"publication_date":"2025-12-19","ids":{"openalex":"https://openalex.org/W4417534696","doi":"https://doi.org/10.1186/s13321-025-01124-y","pmid":"https://pubmed.ncbi.nlm.nih.gov/41419920"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-025-01124-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01124-y","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01124-y.pdf","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":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01124-y.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":null,"display_name":"Seunghun Jang","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]}],"countries":["KR"],"is_corresponding":true,"raw_author_name":"Seunghun Jang","raw_affiliation_strings":["Korea Research Institute of Chemical Technology (KRICT), 34114, Daejeon, Republic of Korea. jang@krict.re.kr"],"affiliations":[{"raw_affiliation_string":"Korea Research Institute of Chemical Technology (KRICT), 34114, Daejeon, Republic of Korea. jang@krict.re.kr","institution_ids":["https://openalex.org/I4210151417"]}]},{"author_position":"last","author":{"id":null,"display_name":"Gyoung S. Na","orcid":null},"institutions":[{"id":"https://openalex.org/I4210151417","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20","country_code":"KR","type":"facility","lineage":["https://openalex.org/I4210151417"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Gyoung S. Na","raw_affiliation_strings":["Korea Research Institute of Chemical Technology (KRICT), 34114, Daejeon, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"Korea Research Institute of Chemical Technology (KRICT), 34114, Daejeon, Republic of Korea","institution_ids":["https://openalex.org/I4210151417"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I4210151417"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.31853894,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"17","issue":"1","first_page":"178","last_page":"178"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9735000133514404,"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"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9735000133514404,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.010499999858438969,"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/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0019000000320374966,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.7177000045776367},{"id":"https://openalex.org/keywords/intermolecular-force","display_name":"Intermolecular force","score":0.6819000244140625},{"id":"https://openalex.org/keywords/construct","display_name":"Construct (python library)","score":0.5802000164985657},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.5788999795913696},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5199999809265137},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.4927000105381012},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4514999985694885},{"id":"https://openalex.org/keywords/chemical-reaction","display_name":"Chemical reaction","score":0.41850000619888306}],"concepts":[{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.7177000045776367},{"id":"https://openalex.org/C166950319","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular force","level":3,"score":0.6819000244140625},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6065999865531921},{"id":"https://openalex.org/C2780801425","wikidata":"https://www.wikidata.org/wiki/Q5164392","display_name":"Construct (python library)","level":2,"score":0.5802000164985657},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.5788999795913696},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5199999809265137},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.4927000105381012},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4514999985694885},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.42250001430511475},{"id":"https://openalex.org/C177801218","wikidata":"https://www.wikidata.org/wiki/Q36534","display_name":"Chemical reaction","level":2,"score":0.41850000619888306},{"id":"https://openalex.org/C84114770","wikidata":"https://www.wikidata.org/wiki/Q46344","display_name":"Quantum","level":2,"score":0.4074999988079071},{"id":"https://openalex.org/C22994065","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemistry","level":4,"score":0.37779998779296875},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3644999861717224},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.3463999927043915},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.3407999873161316},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.335999995470047},{"id":"https://openalex.org/C124223222","wikidata":"https://www.wikidata.org/wiki/Q2281940","display_name":"Chemical process","level":2,"score":0.3215999901294708},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.31940001249313354},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.3066999912261963},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.29429998993873596},{"id":"https://openalex.org/C2776505523","wikidata":"https://www.wikidata.org/wiki/Q4785468","display_name":"Plan (archaeology)","level":2,"score":0.28999999165534973},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.27730000019073486},{"id":"https://openalex.org/C2986897749","wikidata":"https://www.wikidata.org/wiki/Q231761","display_name":"Potential field","level":2,"score":0.2736999988555908},{"id":"https://openalex.org/C3020346381","wikidata":"https://www.wikidata.org/wiki/Q245031","display_name":"Intermolecular interaction","level":4,"score":0.2662999927997589},{"id":"https://openalex.org/C57687973","wikidata":"https://www.wikidata.org/wiki/Q899336","display_name":"Chemical species","level":2,"score":0.25209999084472656},{"id":"https://openalex.org/C47822265","wikidata":"https://www.wikidata.org/wiki/Q854457","display_name":"Complex system","level":2,"score":0.2508000135421753}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-025-01124-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01124-y","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01124-y.pdf","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:41419920","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41419920","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:7465d7a282f24207b572a9c3c647d9c6","is_oa":true,"landing_page_url":"https://doaj.org/article/7465d7a282f24207b572a9c3c647d9c6","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 1-14 (2025)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:12717766","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12717766/","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/s13321-025-01124-y","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-025-01124-y","pdf_url":"https://link.springer.com/content/pdf/10.1186/s13321-025-01124-y.pdf","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":[{"id":"https://openalex.org/G1049915054","display_name":null,"funder_award_id":"KK2551-10","funder_id":"https://openalex.org/F4320322101","funder_display_name":"Korea Research Institute of Chemical Technology"}],"funders":[{"id":"https://openalex.org/F4320321681","display_name":"Ministry of Trade, Industry and Energy","ror":"https://ror.org/008nkqk13"},{"id":"https://openalex.org/F4320322101","display_name":"Korea Research Institute of Chemical Technology","ror":"https://ror.org/043k4kk20"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4417534696.pdf","grobid_xml":"https://content.openalex.org/works/W4417534696.grobid-xml"},"referenced_works_count":32,"referenced_works":["https://openalex.org/W1988091937","https://openalex.org/W2018120102","https://openalex.org/W2038617772","https://openalex.org/W2053030571","https://openalex.org/W2067718414","https://openalex.org/W2080635178","https://openalex.org/W2104489082","https://openalex.org/W2114704115","https://openalex.org/W2143981217","https://openalex.org/W2148284063","https://openalex.org/W2153693853","https://openalex.org/W2170146596","https://openalex.org/W2206840988","https://openalex.org/W2766033847","https://openalex.org/W2925830236","https://openalex.org/W3022256936","https://openalex.org/W3034148684","https://openalex.org/W3081810959","https://openalex.org/W3083973785","https://openalex.org/W3087439747","https://openalex.org/W3129086358","https://openalex.org/W3138554248","https://openalex.org/W3142659815","https://openalex.org/W3175270449","https://openalex.org/W3215892018","https://openalex.org/W4313545414","https://openalex.org/W4399018865","https://openalex.org/W4406472463","https://openalex.org/W4409826630","https://openalex.org/W4410743402","https://openalex.org/W6977825691","https://openalex.org/W7083172460"],"related_works":[],"abstract_inverted_index":{"Understanding":[0],"molecular":[1,39,45,54],"interactions":[2,18,88],"beyond":[3],"single-molecule":[4],"properties":[5],"is":[6],"critical":[7],"for":[8,34,74,85],"studying":[9],"real-world":[10],"chemical":[11,14,82],"systems.":[12],"Quantum":[13],"calculations":[15],"of":[16,38,92],"molecule-molecule":[17],"are":[19],"computationally":[20],"demanding,":[21],"making":[22],"large,":[23],"publicly":[24],"available":[25],"datasets":[26],"scarce.":[27],"Here,":[28],"we":[29,98],"present":[30],"an":[31],"efficient":[32],"framework":[33],"generating":[35],"initial":[36],"configurations":[37],"interaction":[40,46],"systems":[41],"and":[42,52,59,77,89,108,118],"construct":[43],"a":[44],"dataset,":[47],"containing":[48],"49,620":[49],"individual":[50],"molecules":[51],"247,741":[53],"pairs":[55],"spanning":[56],"chromophore-solvent,":[57],"solute-solvent,":[58],"drug-drug":[60],"interactions,":[61],"each":[62],"associated":[63],"with":[64],"experimentally":[65],"characterized":[66],"equilibrium":[67],"structures.":[68],"Our":[69],"dataset":[70,103],"can":[71],"be":[72],"used":[73],"theoretical":[75],"studies":[76],"machine":[78],"learning":[79],"applications":[80],"in":[81],"sciences,":[83],"particularly":[84],"modeling":[86,117],"intermolecular":[87],"structure-based":[90],"prediction":[91],"experimental":[93],"properties.":[94],"In":[95],"future":[96],"work,":[97],"plan":[99],"to":[100,104,115],"expand":[101],"the":[102],"include":[105],"non-equilibrium":[106],"structures":[107],"atomic":[109],"forces,":[110],"thereby":[111],"broadening":[112],"its":[113],"applicability":[114],"reaction":[116],"force":[119],"field":[120],"development.":[121]},"counts_by_year":[],"updated_date":"2026-04-21T08:09:41.155169","created_date":"2025-12-19T00:00:00"}
