{"id":"https://openalex.org/W4367553744","doi":"https://doi.org/10.1021/acs.jcim.3c00308","title":"Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset","display_name":"Building Machine Learning Small Molecule Melting Points and Solubility Models Using CCDC Melting Points Dataset","publication_year":2023,"publication_date":"2023-05-01","ids":{"openalex":"https://openalex.org/W4367553744","doi":"https://doi.org/10.1021/acs.jcim.3c00308","pmid":"https://pubmed.ncbi.nlm.nih.gov/37125691"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00308","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00308","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5046919591","display_name":"Xiang\u2010Wei Zhu","orcid":"https://orcid.org/0000-0002-1894-7679"},"institutions":[{"id":"https://openalex.org/I4210152259","display_name":"Sutro Biopharma (United States)","ror":"https://ror.org/05xybd718","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152259"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiangwei Zhu","raw_affiliation_strings":["Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States"],"raw_orcid":"https://orcid.org/0000-0002-1894-7679","affiliations":[{"raw_affiliation_string":"Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I4210152259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054629258","display_name":"Valery Polyakov","orcid":"https://orcid.org/0000-0001-5135-4376"},"institutions":[{"id":"https://openalex.org/I4210152259","display_name":"Sutro Biopharma (United States)","ror":"https://ror.org/05xybd718","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152259"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Valery R. Polyakov","raw_affiliation_strings":["Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States"],"raw_orcid":"https://orcid.org/0000-0001-5135-4376","affiliations":[{"raw_affiliation_string":"Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I4210152259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074310761","display_name":"Krishna Bajjuri","orcid":"https://orcid.org/0000-0002-5342-1381"},"institutions":[{"id":"https://openalex.org/I4210152259","display_name":"Sutro Biopharma (United States)","ror":"https://ror.org/05xybd718","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152259"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Krishna Bajjuri","raw_affiliation_strings":["Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I4210152259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5086321789","display_name":"Huiyong Hu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152259","display_name":"Sutro Biopharma (United States)","ror":"https://ror.org/05xybd718","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152259"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Huiyong Hu","raw_affiliation_strings":["Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I4210152259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037330237","display_name":"Andreas Maderna","orcid":null},"institutions":[{"id":"https://openalex.org/I4210152259","display_name":"Sutro Biopharma (United States)","ror":"https://ror.org/05xybd718","country_code":"US","type":"company","lineage":["https://openalex.org/I4210152259"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andreas Maderna","raw_affiliation_strings":["Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Sutro Biopharma, 111 Oyster Point Blvd, South San Francisco, California 94080, United States","institution_ids":["https://openalex.org/I4210152259"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006188863","display_name":"Clare A. Tovee","orcid":"https://orcid.org/0000-0001-6472-2668"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Clare A. Tovee","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5039532822","display_name":"Suzanna C. Ward","orcid":"https://orcid.org/0000-0002-6062-7492"},"institutions":[{"id":"https://openalex.org/I4210098980","display_name":"Cambridge Crystallographic Data Centre","ror":"https://ror.org/00zbfm828","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210098980"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Suzanna C. Ward","raw_affiliation_strings":["Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cambridge Crystallographic Data Centre, 12 Union Road, Cambridge CB2 1EZ, U.K","institution_ids":["https://openalex.org/I4210098980"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5054629258"],"corresponding_institution_ids":["https://openalex.org/I4210152259"],"apc_list":null,"apc_paid":null,"fwci":5.5425,"has_fulltext":false,"cited_by_count":29,"citation_normalized_percentile":{"value":0.96610565,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"63","issue":"10","first_page":"2948","last_page":"2959"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.9988999962806702,"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.9973000288009644,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/melting-point","display_name":"Melting point","score":0.7465344071388245},{"id":"https://openalex.org/keywords/solubility","display_name":"Solubility","score":0.7211464047431946},{"id":"https://openalex.org/keywords/point","display_name":"Point (geometry)","score":0.4821174144744873},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4233267307281494},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.4122660160064697},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.39881613850593567},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3499237895011902},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.34197062253952026},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33163154125213623},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2561483383178711},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2020714282989502},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.1773499846458435},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.176240473985672},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.11130523681640625}],"concepts":[{"id":"https://openalex.org/C13530604","wikidata":"https://www.wikidata.org/wiki/Q15318","display_name":"Melting point","level":2,"score":0.7465344071388245},{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.7211464047431946},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.4821174144744873},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4233267307281494},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4122660160064697},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.39881613850593567},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3499237895011902},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.34197062253952026},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33163154125213623},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2561483383178711},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2020714282989502},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.1773499846458435},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.176240473985672},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.11130523681640625}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000442","descriptor_name":"Octanols","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00308","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00308","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:37125691","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37125691","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":43,"referenced_works":["https://openalex.org/W1972234779","https://openalex.org/W1975553571","https://openalex.org/W1976848779","https://openalex.org/W1984994707","https://openalex.org/W1990399577","https://openalex.org/W2002285059","https://openalex.org/W2033511432","https://openalex.org/W2066273100","https://openalex.org/W2076498053","https://openalex.org/W2080922998","https://openalex.org/W2082291447","https://openalex.org/W2090234567","https://openalex.org/W2097559461","https://openalex.org/W2118981984","https://openalex.org/W2135303873","https://openalex.org/W2144877918","https://openalex.org/W2290847742","https://openalex.org/W2295598076","https://openalex.org/W2319902168","https://openalex.org/W2714724074","https://openalex.org/W2792524998","https://openalex.org/W2904978210","https://openalex.org/W2911964244","https://openalex.org/W2919115771","https://openalex.org/W2921262115","https://openalex.org/W2964007201","https://openalex.org/W2966797369","https://openalex.org/W2969457089","https://openalex.org/W2972499938","https://openalex.org/W3006187295","https://openalex.org/W3016820838","https://openalex.org/W3047697246","https://openalex.org/W3049693203","https://openalex.org/W3091847228","https://openalex.org/W3098530784","https://openalex.org/W3100157108","https://openalex.org/W3164427032","https://openalex.org/W4210392356","https://openalex.org/W4210471090","https://openalex.org/W4220785481","https://openalex.org/W4224313467","https://openalex.org/W4224941115","https://openalex.org/W4283326371"],"related_works":["https://openalex.org/W1990608904","https://openalex.org/W1539400370","https://openalex.org/W2007219878","https://openalex.org/W1934224411","https://openalex.org/W1561807720","https://openalex.org/W2005109573","https://openalex.org/W2312308847","https://openalex.org/W2393951301","https://openalex.org/W2608106633","https://openalex.org/W2312261749"],"abstract_inverted_index":{"Predicting":[0],"solubility":[1,19,103],"of":[2,14,51,70,80,95,109,133],"small":[3,96],"molecules":[4],"is":[5,22,54,67],"a":[6,27,30,52,68,130],"very":[7],"difficult":[8],"undertaking":[9],"due":[10],"to":[11,33,56,88],"the":[12,41,57,61,71,101,105,110],"lack":[13],"reliable":[15],"and":[16,43,60],"consistent":[17],"experimental":[18],"data.":[20],"It":[21],"well":[23],"known":[24],"that":[25],"for":[26,129],"molecule":[28,97],"in":[29],"crystal":[31],"lattice":[32,42,58],"be":[34,46,114,120],"dissolved,":[35],"it":[36],"must,":[37],"first,":[38],"dissociate":[39],"from":[40],"then,":[44],"second,":[45],"solvated.":[47],"The":[48,75,116],"melting":[49,77,98,126],"point":[50,78,127],"compound":[53],"proportional":[55],"energy,":[59],"octanol\u2013water":[62],"partition":[63],"coefficient":[64],"(log":[65],"P)":[66],"measure":[69],"compound\u2019s":[72],"solvation":[73],"efficiency.":[74],"CCDC\u2019s":[76],"dataset":[79],"almost":[81],"one":[82],"hundred":[83],"thousand":[84],"compounds":[85,112],"was":[86],"utilized":[87],"create":[89],"widely":[90],"applicable":[91],"machine":[92],"learning":[93],"models":[94],"points.":[99],"Using":[100],"general":[102],"equation,":[104],"aqueous":[106],"thermodynamic":[107],"solubilities":[108],"same":[111],"can":[113],"predicted.":[115],"global":[117],"model":[118],"could":[119],"easily":[121],"localized":[122],"by":[123],"adding":[124],"additional":[125],"measurements":[128],"chemical":[131],"series":[132],"interest.":[134]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":3}],"updated_date":"2026-05-16T08:24:45.110214","created_date":"2025-10-10T00:00:00"}