{"id":"https://openalex.org/W2066273100","doi":"https://doi.org/10.1021/ci990307l","title":"Prediction of Physicochemical Parameters by Atomic Contributions","display_name":"Prediction of Physicochemical Parameters by Atomic Contributions","publication_year":1999,"publication_date":"1999-08-19","ids":{"openalex":"https://openalex.org/W2066273100","doi":"https://doi.org/10.1021/ci990307l","mag":"2066273100"},"language":"en","primary_location":{"id":"doi:10.1021/ci990307l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990307l","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5081251881","display_name":"Scott A. Wildman","orcid":"https://orcid.org/0000-0002-8598-0751"},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Scott A. Wildman","raw_affiliation_strings":["College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109-1065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109-1065","institution_ids":["https://openalex.org/I27837315"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5108390238","display_name":"Gordon M. Crippen","orcid":null},"institutions":[{"id":"https://openalex.org/I27837315","display_name":"University of Michigan\u2013Ann Arbor","ror":"https://ror.org/00jmfr291","country_code":"US","type":"education","lineage":["https://openalex.org/I27837315"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gordon M. Crippen","raw_affiliation_strings":["College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109-1065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109-1065","institution_ids":["https://openalex.org/I27837315"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5081251881"],"corresponding_institution_ids":["https://openalex.org/I27837315"],"apc_list":null,"apc_paid":null,"fwci":10.7781,"has_fulltext":false,"cited_by_count":1473,"citation_normalized_percentile":{"value":0.98847653,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"39","issue":"5","first_page":"868","last_page":"873"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9976999759674072,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9900000095367432,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.62716144323349},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.5778608918190002},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5607403516769409},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5344065427780151},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.49085384607315063},{"id":"https://openalex.org/keywords/training-set","display_name":"Training set","score":0.47101935744285583},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.34625738859176636},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3412681519985199},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32113248109817505},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2923535704612732},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.1539258360862732},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.13011658191680908},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.07703721523284912}],"concepts":[{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.62716144323349},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.5778608918190002},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5607403516769409},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5344065427780151},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.49085384607315063},{"id":"https://openalex.org/C51632099","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Training set","level":2,"score":0.47101935744285583},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.34625738859176636},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3412681519985199},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32113248109817505},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2923535704612732},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1539258360862732},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.13011658191680908},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.07703721523284912},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci990307l","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci990307l","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":16,"referenced_works":["https://openalex.org/W1509739650","https://openalex.org/W1964738974","https://openalex.org/W1975147762","https://openalex.org/W1978177616","https://openalex.org/W1991615245","https://openalex.org/W2038594035","https://openalex.org/W2061650979","https://openalex.org/W2062338388","https://openalex.org/W2063864396","https://openalex.org/W2067468321","https://openalex.org/W2133679578","https://openalex.org/W2134289054","https://openalex.org/W2135732933","https://openalex.org/W2466152945","https://openalex.org/W4205892170","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2262616325","https://openalex.org/W2358112872","https://openalex.org/W4384126840","https://openalex.org/W2074147976","https://openalex.org/W4389085959","https://openalex.org/W2184429607","https://openalex.org/W2391730528","https://openalex.org/W2132173625","https://openalex.org/W4379536151","https://openalex.org/W2149691490"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2],"new":[3],"atom":[4],"type":[5],"classification":[6],"system":[7],"for":[8,68],"use":[9],"in":[10,23],"atom-based":[11],"calculation":[12],"of":[13,29,49,63,71],"partition":[14],"coefficient":[15],"(log":[16],"P)":[17],"and":[18,56,79],"molar":[19],"refractivity":[20],"(MR)":[21],"designed":[22],"part":[24],"to":[25,37,73,87],"address":[26],"published":[27],"concerns":[28],"previous":[30],"atomic":[31,35],"methods.":[32],"The":[33],"68":[34],"contributions":[36,72],"log":[38],"P":[39],"have":[40,88],"been":[41],"determined":[42],"by":[43],"fitting":[44],"an":[45],"extensive":[46],"training":[47],"set":[48,62],"9920":[50],"molecules,":[51],"with":[52,75],"r2":[53,76],"=":[54,58,77,81],"0.918":[55],"\u03c3":[57,80],"0.677.":[59],"A":[60],"separate":[61],"3412":[64],"molecules":[65],"was":[66],"used":[67],"the":[69],"determination":[70],"MR":[74],"0.997":[78],"1.43.":[82],"Both":[83],"calculations":[84],"are":[85],"shown":[86],"high":[89],"predictive":[90],"ability.":[91]},"counts_by_year":[{"year":2026,"cited_by_count":53},{"year":2025,"cited_by_count":143},{"year":2024,"cited_by_count":186},{"year":2023,"cited_by_count":180},{"year":2022,"cited_by_count":133},{"year":2021,"cited_by_count":126},{"year":2020,"cited_by_count":124},{"year":2019,"cited_by_count":64},{"year":2018,"cited_by_count":42},{"year":2017,"cited_by_count":33},{"year":2016,"cited_by_count":19},{"year":2015,"cited_by_count":30},{"year":2014,"cited_by_count":21},{"year":2013,"cited_by_count":35},{"year":2012,"cited_by_count":33}],"updated_date":"2026-05-01T08:36:08.643496","created_date":"2025-10-10T00:00:00"}
