{"id":"https://openalex.org/W7220863078","doi":"https://doi.org/10.26434/chemrxiv.15010021/v1","title":"Beyond Organic Molecules: MetalLipoDB, a Lipophilicity Dataset for Metal Complexes and Machine Learning Benchmarks","display_name":"Beyond Organic Molecules: MetalLipoDB, a Lipophilicity Dataset for Metal Complexes and Machine Learning Benchmarks","publication_year":2026,"publication_date":"2026-10-07","ids":{"openalex":"https://openalex.org/W7220863078","doi":"https://doi.org/10.26434/chemrxiv.15010021/v1"},"language":"en","primary_location":{"id":"doi:10.26434/chemrxiv.15010021/v1","doi":"https://doi.org/10.26434/chemrxiv.15010021/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010021/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"volume":null,"type":"preprint","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"https://doi.org/10.26434/chemrxiv.15010021/v1","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013131492","display_name":"Lev V. Krasnov","orcid":"https://orcid.org/0000-0003-3563-3839","observed_orcids":["https://orcid.org/0000-0003-3563-3839"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Lev Krasnov","raw_affiliation_strings":["N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0003-3563-3839","affiliations":[{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5136041523","display_name":"Dmitry Malikov","orcid":"https://orcid.org/0009-0000-6966-4137","observed_orcids":["https://orcid.org/0009-0000-6966-4137"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Dmitriy Malikov","raw_affiliation_strings":["N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0009-0000-6966-4137","affiliations":[{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003412620","display_name":"Marina A. Kiseleva","orcid":"https://orcid.org/0000-0002-4522-0352","observed_orcids":["https://orcid.org/0000-0002-4522-0352"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Marina A. Kiseleva","raw_affiliation_strings":["N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0002-4522-0352","affiliations":[{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5151318022","display_name":"Artem Lvov","orcid":"https://orcid.org/0009-0001-5876-4236","observed_orcids":["https://orcid.org/0009-0001-5876-4236"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Artem Lvov","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Lenin\u2019s hills 1/3, Moscow, Russia, 119991","N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0009-0001-5876-4236","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Lenin\u2019s hills 1/3, Moscow, Russia, 119991","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028648870","display_name":"Sergei V. Tatarin","orcid":"https://orcid.org/0000-0002-1503-8189","observed_orcids":["https://orcid.org/0000-0002-1503-8189"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Sergei V. Tatarin","raw_affiliation_strings":["N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0002-1503-8189","affiliations":[{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5009387960","display_name":"Stanislav I. Bezzubov","orcid":"https://orcid.org/0000-0002-2017-517X","observed_orcids":["https://orcid.org/0000-0002-2017-517X"]},"institutions":[{"id":"https://openalex.org/I1313323035","display_name":"Russian Academy of Sciences","ror":"https://ror.org/05qrfxd25","country_code":"RU","type":"government","lineage":["https://openalex.org/I1313323035"]},{"id":"https://openalex.org/I4210108652","display_name":"NS Kurnakova Institute of General and Inorganic Chemistry","ror":"https://ror.org/01hy2c330","country_code":"RU","type":"facility","lineage":["https://openalex.org/I1313323035","https://openalex.org/I4210108652","https://openalex.org/I4210145551"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Stanislav I. Bezzubov","raw_affiliation_strings":["N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia"],"raw_orcid":"https://orcid.org/0000-0002-2017-517X","affiliations":[{"raw_affiliation_string":"N.S. Kurnakov Institute of General and Inorganic Chemistry, Russian Academy of Sciences, 119991 Leninskii pr. 31, Moscow, Russia","institution_ids":["https://openalex.org/I1313323035","https://openalex.org/I4210108652"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9609000086784363,"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":0.9609000086784363,"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":0.012799999676644802,"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/T10163","display_name":"Metal complexes synthesis and properties","score":0.00570000009611249,"subfield":{"id":"https://openalex.org/subfields/2730","display_name":"Oncology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/coordination-compounds","display_name":"metal complexes","score":0.6990000009536743},{"id":"https://openalex.org/keywords/lipophilicity","display_name":"lipophilicity","score":0.9919999837875366},{"id":"https://openalex.org/keywords/octanol-water-partition-coefficient","display_name":"octanol-water partition coefficient","score":0.8180000185966492},{"id":"https://openalex.org/keywords/logd","display_name":"logD","score":0.9890000224113464},{"id":"https://openalex.org/keywords/metal-based-drugs","display_name":"metal-based drugs","score":0.6679999828338623},{"id":"https://openalex.org/keywords/heterometallic-complexes","display_name":"heterometallic complexes","score":0.7829999923706055},{"id":"https://openalex.org/keywords/polynuclear-complexes","display_name":"polynuclear complexes","score":0.8489999771118164},{"id":"https://openalex.org/keywords/counterions","display_name":"counterions","score":0.527999997138977},{"id":"https://openalex.org/keywords/machine-learning-benchmark","display_name":"machine learning benchmark","score":0.6129999756813049},{"id":"https://openalex.org/keywords/metal-toxicity","display_name":"metal toxicity","score":0.4740000069141388},{"id":"https://openalex.org/keywords/reproducibility","display_name":"reproducibility","score":0.5979999899864197}],"concepts":[{"id":"https://openalex.org/C201399114","wikidata":"https://www.wikidata.org/wiki/Q898401","display_name":"Lipophilicity","level":2,"score":0.919700026512146},{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.7092999815940857},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6553999781608582},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5647000074386597},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5638999938964844},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.5376999974250793},{"id":"https://openalex.org/C2776760102","wikidata":"https://www.wikidata.org/wiki/Q5139990","display_name":"Code (set theory)","level":3,"score":0.4546000063419342},{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.42239999771118164},{"id":"https://openalex.org/C188154048","wikidata":"https://www.wikidata.org/wiki/Q6803609","display_name":"Mean absolute error","level":3,"score":0.4221000075340271},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4147000014781952},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.37220001220703125},{"id":"https://openalex.org/C170797541","wikidata":"https://www.wikidata.org/wiki/Q452399","display_name":"Error bar","level":2,"score":0.36329999566078186},{"id":"https://openalex.org/C43126263","wikidata":"https://www.wikidata.org/wiki/Q128751","display_name":"Source code","level":2,"score":0.3393999934196472},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3361999988555908},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3301999866962433},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3109000027179718},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.3059999942779541},{"id":"https://openalex.org/C122383733","wikidata":"https://www.wikidata.org/wiki/Q865920","display_name":"Approximation error","level":2,"score":0.2957000136375427},{"id":"https://openalex.org/C544153396","wikidata":"https://www.wikidata.org/wiki/Q11426","display_name":"Metal","level":2,"score":0.27320000529289246},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.2718999981880188},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.27129998803138733},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.25940001010894775},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.25609999895095825},{"id":"https://openalex.org/C110121322","wikidata":"https://www.wikidata.org/wiki/Q865811","display_name":"Distribution (mathematics)","level":2,"score":0.25529998540878296}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.26434/chemrxiv.15010021/v1","doi":"https://doi.org/10.26434/chemrxiv.15010021/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010021/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"}],"best_oa_location":{"id":"doi:10.26434/chemrxiv.15010021/v1","doi":"https://doi.org/10.26434/chemrxiv.15010021/v1","is_oa":true,"landing_page_url":"https://doi.org/10.26434/chemrxiv.15010021/v1","pdf_url":null,"source":{"id":"https://openalex.org/S4393918830","display_name":"ChemRxiv","issn_l":"2573-2293","issn":["2573-2293"],"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"posted-content"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W7212029862","https://openalex.org/W4313485037","https://openalex.org/W3194196149","https://openalex.org/W2117957490","https://openalex.org/W7154112120","https://openalex.org/W4391323532","https://openalex.org/W2044799678","https://openalex.org/W2192310614","https://openalex.org/W7170195381","https://openalex.org/W3139660573"],"abstract_inverted_index":{"Lipophilicity":[0],"governs":[1],"the":[2,11,58,66,103,110,113,116,124,137],"uptake,":[3],"distribution":[4],"and":[5,37,53,61,75,126],"toxicity":[6],"of":[7,33,40,42,69,88,109,139],"drug":[8],"candidates,":[9],"yet":[10],"experimental":[12,35],"logP":[13,36],"datasets":[14],"used":[15],"to":[16,105,121,135],"build":[17],"predictive":[18],"models":[19],"contain":[20],"almost":[21],"exclusively":[22],"organic":[23],"molecules.":[24],"Here":[25],"we":[26],"present":[27],"MetalLipoDB,":[28,123],"a":[29,78,84],"manually":[30],"curated":[31],"dataset":[32,64],"5158":[34],"logD":[38],"values":[39],"complexes":[41,91,108,118],"23":[43],"metals":[44],"from":[45,92,119],"1192":[46],"articles,":[47],"including":[48],"556":[49],"entries":[50],"for":[51,80,90],"multinuclear":[52],"heterometallic":[54],"complexes,":[55],"annotated":[56],"with":[57,83,97],"measurement":[59],"conditions":[60],"counterions.":[62],"The":[63],"quantifies":[65],"inter-study":[67],"reproducibility":[68],"these":[70],"measurements":[71],"(0.56":[72],"log":[73],"units)":[74],"serves":[76],"as":[77],"benchmark":[79],"machine":[81],"learning,":[82],"mean":[85],"absolute":[86],"error":[87,114],"0.72\u20130.75":[89],"unseen":[93],"articles.":[94],"For":[95],"articles":[96],"at":[98],"least":[99],"four":[100],"measurements,":[101],"anchoring":[102],"predictions":[104],"three":[106],"measured":[107],"series":[111],"reduced":[112],"on":[115],"remaining":[117],"0.73":[120],"0.51.":[122],"code":[125],"an":[127],"interactive":[128],"web":[129],"application":[130],"(https://biometaldb.streamlit.app/)":[131],"are":[132],"openly":[133],"available":[134],"support":[136],"design":[138],"metal-based":[140],"drugs.":[141]},"counts_by_year":[],"updated_date":"2026-10-28T10:33:24.094632","created_date":"2026-10-08T00:00:00"}
