{"id":"https://openalex.org/W3003573373","doi":"https://doi.org/10.1007/s10822-020-00293-2","title":"Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models","display_name":"Predicting octanol/water partition coefficients for the SAMPL6 challenge using the SM12, SM8, and SMD solvation models","publication_year":2020,"publication_date":"2020-01-30","ids":{"openalex":"https://openalex.org/W3003573373","doi":"https://doi.org/10.1007/s10822-020-00293-2","mag":"3003573373","pmid":"https://pubmed.ncbi.nlm.nih.gov/32002781"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-020-00293-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00293-2","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5023285837","display_name":"Jonathan A. Ouimet","orcid":null},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Jonathan A. Ouimet","raw_affiliation_strings":["Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5017774950","display_name":"Andrew S. Paluch","orcid":"https://orcid.org/0000-0002-2748-0783"},"institutions":[{"id":"https://openalex.org/I83328450","display_name":"Miami University","ror":"https://ror.org/05nbqxr67","country_code":"US","type":"education","lineage":["https://openalex.org/I83328450"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Andrew S. Paluch","raw_affiliation_strings":["Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA. PaluchAS@MiamiOH.edu","Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA"],"raw_orcid":"https://orcid.org/0000-0002-2748-0783","affiliations":[{"raw_affiliation_string":"Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA. PaluchAS@MiamiOH.edu","institution_ids":["https://openalex.org/I83328450"]},{"raw_affiliation_string":"Department of Chemical, Paper, and Biomedical Engineering, Miami University, Oxford, OH, 45056, USA","institution_ids":["https://openalex.org/I83328450"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5023285837"],"corresponding_institution_ids":["https://openalex.org/I83328450"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":2.0232,"has_fulltext":false,"cited_by_count":14,"citation_normalized_percentile":{"value":0.89445866,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"34","issue":"5","first_page":"575","last_page":"588"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9994000196456909,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11162","display_name":"Enzyme Structure and Function","score":0.9886000156402588,"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/solvation","display_name":"Solvation","score":0.9314645528793335},{"id":"https://openalex.org/keywords/partition-coefficient","display_name":"Partition coefficient","score":0.9031826257705688},{"id":"https://openalex.org/keywords/octanol","display_name":"Octanol","score":0.8714437484741211},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.6143140196800232},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5788771510124207},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.4450600743293762},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.444632351398468},{"id":"https://openalex.org/keywords/solvent","display_name":"Solvent","score":0.37421321868896484},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.1744351089000702},{"id":"https://openalex.org/keywords/chromatography","display_name":"Chromatography","score":0.17407694458961487},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.13708364963531494},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.12484374642372131}],"concepts":[{"id":"https://openalex.org/C148093993","wikidata":"https://www.wikidata.org/wiki/Q739398","display_name":"Solvation","level":3,"score":0.9314645528793335},{"id":"https://openalex.org/C192552737","wikidata":"https://www.wikidata.org/wiki/Q898797","display_name":"Partition coefficient","level":2,"score":0.9031826257705688},{"id":"https://openalex.org/C2776226600","wikidata":"https://www.wikidata.org/wiki/Q6048561","display_name":"Octanol","level":3,"score":0.8714437484741211},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.6143140196800232},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5788771510124207},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.4450600743293762},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.444632351398468},{"id":"https://openalex.org/C2780471494","wikidata":"https://www.wikidata.org/wiki/Q146505","display_name":"Solvent","level":2,"score":0.37421321868896484},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.1744351089000702},{"id":"https://openalex.org/C43617362","wikidata":"https://www.wikidata.org/wiki/Q170050","display_name":"Chromatography","level":1,"score":0.17407694458961487},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13708364963531494},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12484374642372131},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.0}],"mesh":[{"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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014867","descriptor_name":"Water","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-020-00293-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-020-00293-2","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:32002781","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/32002781","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.7300000190734863,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":60,"referenced_works":["https://openalex.org/W185137928","https://openalex.org/W210395626","https://openalex.org/W1514777804","https://openalex.org/W1608506719","https://openalex.org/W1966962327","https://openalex.org/W1975147762","https://openalex.org/W1999958480","https://openalex.org/W2000457705","https://openalex.org/W2004372324","https://openalex.org/W2008505552","https://openalex.org/W2011215428","https://openalex.org/W2015688756","https://openalex.org/W2018133560","https://openalex.org/W2018518196","https://openalex.org/W2022031609","https://openalex.org/W2026172453","https://openalex.org/W2033295202","https://openalex.org/W2043401851","https://openalex.org/W2047112187","https://openalex.org/W2052121400","https://openalex.org/W2053385401","https://openalex.org/W2058777775","https://openalex.org/W2063028213","https://openalex.org/W2067468321","https://openalex.org/W2069006374","https://openalex.org/W2069297636","https://openalex.org/W2079391392","https://openalex.org/W2088825361","https://openalex.org/W2093190317","https://openalex.org/W2100523398","https://openalex.org/W2105626080","https://openalex.org/W2107475178","https://openalex.org/W2125653280","https://openalex.org/W2135732933","https://openalex.org/W2136795230","https://openalex.org/W2137052779","https://openalex.org/W2147993766","https://openalex.org/W2149036030","https://openalex.org/W2150697053","https://openalex.org/W2165681080","https://openalex.org/W2166557102","https://openalex.org/W2169678694","https://openalex.org/W2170146596","https://openalex.org/W2317037952","https://openalex.org/W2338904659","https://openalex.org/W2477754403","https://openalex.org/W2582294373","https://openalex.org/W2767683865","https://openalex.org/W2767891136","https://openalex.org/W2794065554","https://openalex.org/W2884470781","https://openalex.org/W2895867867","https://openalex.org/W2942856966","https://openalex.org/W2954961100","https://openalex.org/W2965131019","https://openalex.org/W2968271580","https://openalex.org/W2994986327","https://openalex.org/W3149701544","https://openalex.org/W3205039858","https://openalex.org/W4214500371"],"related_works":["https://openalex.org/W560299742","https://openalex.org/W2061099817","https://openalex.org/W3003573373","https://openalex.org/W2077963663","https://openalex.org/W2094814511","https://openalex.org/W1970053198","https://openalex.org/W2990763867","https://openalex.org/W2005331435","https://openalex.org/W4296251651","https://openalex.org/W2324695576"],"abstract_inverted_index":null,"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
