{"id":"https://openalex.org/W2138095345","doi":"https://doi.org/10.1021/ci600205g","title":"Accurate Solubility Prediction with Error Bars for Electrolytes:\u2009 A Machine Learning Approach","display_name":"Accurate Solubility Prediction with Error Bars for Electrolytes:\u2009 A Machine Learning Approach","publication_year":2007,"publication_date":"2007-01-23","ids":{"openalex":"https://openalex.org/W2138095345","doi":"https://doi.org/10.1021/ci600205g","mag":"2138095345","pmid":"https://pubmed.ncbi.nlm.nih.gov/17243756"},"language":"en","primary_location":{"id":"doi:10.1021/ci600205g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600205g","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/A5010707054","display_name":"Anton Schwaighofer","orcid":"https://orcid.org/0000-0003-1557-0527"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Anton Schwaighofer","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5044997850","display_name":"Timon Schroeter","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Timon Schroeter","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5104050565","display_name":"Sebastian Mika","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Sebastian Mika","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069231123","display_name":"Julian Laub","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Julian Laub","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038269097","display_name":"Antonius ter Laak","orcid":"https://orcid.org/0000-0003-1820-002X"},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Antonius ter Laak","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113871552","display_name":"Detlev S\u00fclzle","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Detlev S\u00fclzle","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030528733","display_name":"Ursula Ganzer","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Ursula Ganzer","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Nikolaus Heinrich","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Nikolaus Heinrich","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5107838719","display_name":"Klaus\u2010Robert M\u00fcller","orcid":null},"institutions":[{"id":"https://openalex.org/I4577782","display_name":"Technische Universit\u00e4t Berlin","ror":"https://ror.org/03v4gjf40","country_code":"DE","type":"education","lineage":["https://openalex.org/I4577782"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Klaus-Robert M\u00fcller","raw_affiliation_strings":["Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Fraunhofer FIRST, Kekul\u00e9strasse 7, 12489 Berlin, Germany, Department of Computer Science, Technische Universit\u00e4t Berlin, Franklinstrasse 28/29, 10587 Berlin, Germany, idalab GmbH, Sophienstrasse 24, 10178 Berlin, Germany, and Research Laboratories of Schering AG, M\u00fcllerstrasse 178, 13342 Berlin, Germany","institution_ids":["https://openalex.org/I4577782"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5010707054"],"corresponding_institution_ids":["https://openalex.org/I4577782"],"apc_list":null,"apc_paid":null,"fwci":14.2252,"has_fulltext":false,"cited_by_count":80,"citation_normalized_percentile":{"value":0.99317707,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"47","issue":"2","first_page":"407","last_page":"424"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9894999861717224,"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":0.9894999861717224,"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/T11881","display_name":"Crystallization and Solubility Studies","score":0.9883999824523926,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9825000166893005,"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/solubility","display_name":"Solubility","score":0.7930585145950317},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5841182470321655},{"id":"https://openalex.org/keywords/kriging","display_name":"Kriging","score":0.5125541687011719},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.487270712852478},{"id":"https://openalex.org/keywords/nonlinear-regression","display_name":"Nonlinear regression","score":0.467818945646286},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.434050589799881},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4226452112197876},{"id":"https://openalex.org/keywords/experimental-data","display_name":"Experimental data","score":0.4201202392578125},{"id":"https://openalex.org/keywords/electrolyte","display_name":"Electrolyte","score":0.4196997582912445},{"id":"https://openalex.org/keywords/mean-squared-prediction-error","display_name":"Mean squared prediction error","score":0.41816315054893494},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3637760281562805},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34465259313583374},{"id":"https://openalex.org/keywords/regression-analysis","display_name":"Regression analysis","score":0.2865567207336426},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.27248165011405945},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.15381434559822083},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.1267571747303009},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07197335362434387}],"concepts":[{"id":"https://openalex.org/C155574463","wikidata":"https://www.wikidata.org/wiki/Q170731","display_name":"Solubility","level":2,"score":0.7930585145950317},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5841182470321655},{"id":"https://openalex.org/C81692654","wikidata":"https://www.wikidata.org/wiki/Q225926","display_name":"Kriging","level":2,"score":0.5125541687011719},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.487270712852478},{"id":"https://openalex.org/C46889948","wikidata":"https://www.wikidata.org/wiki/Q2755024","display_name":"Nonlinear regression","level":3,"score":0.467818945646286},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.434050589799881},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4226452112197876},{"id":"https://openalex.org/C55037315","wikidata":"https://www.wikidata.org/wiki/Q5421151","display_name":"Experimental data","level":2,"score":0.4201202392578125},{"id":"https://openalex.org/C68801617","wikidata":"https://www.wikidata.org/wiki/Q162908","display_name":"Electrolyte","level":3,"score":0.4196997582912445},{"id":"https://openalex.org/C167085575","wikidata":"https://www.wikidata.org/wiki/Q6803654","display_name":"Mean squared prediction error","level":2,"score":0.41816315054893494},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3637760281562805},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34465259313583374},{"id":"https://openalex.org/C152877465","wikidata":"https://www.wikidata.org/wiki/Q208042","display_name":"Regression analysis","level":2,"score":0.2865567207336426},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.27248165011405945},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.15381434559822083},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.1267571747303009},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07197335362434387},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","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/C17525397","wikidata":"https://www.wikidata.org/wiki/Q176140","display_name":"Electrode","level":2,"score":0.0},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004573","descriptor_name":"Electrolytes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004573","descriptor_name":"Electrolytes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004573","descriptor_name":"Electrolytes","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":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1021/ci600205g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci600205g","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:17243756","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17243756","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.137.223","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.137.223","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://ida.first.fraunhofer.de/~anton/papers/Schwaighofer_Schroeter_JCIM_2007_draft_web.pdf","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.70.2577","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.70.2577","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://ida.first.fraunhofer.de/publications/Schwaighofer_Schroeter_JCIM_2007_draft.pdf","raw_type":"text"},{"id":"pmh:oai:fraunhofer.de:N-59373","is_oa":false,"landing_page_url":"http://publica.fraunhofer.de/documents/N-59373.html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400801","display_name":"Publikationsdatenbank der Fraunhofer-Gesellschaft (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Fraunhofer FIRST","raw_type":"Journal Article"},{"id":"pmh:oai:publica.fraunhofer.de:publica/212978","is_oa":false,"landing_page_url":"https://publica.fraunhofer.de/handle/publica/212978","pdf_url":null,"source":{"id":"https://openalex.org/S4306400318","display_name":"Fraunhofer-Publica (Fraunhofer-Gesellschaft)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4923324","host_organization_name":"Fraunhofer-Gesellschaft","host_organization_lineage":["https://openalex.org/I4923324"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"journal article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W635830827","https://openalex.org/W1480376833","https://openalex.org/W1496663395","https://openalex.org/W1535860971","https://openalex.org/W1549656520","https://openalex.org/W1554663460","https://openalex.org/W1567512734","https://openalex.org/W1576092319","https://openalex.org/W1576278180","https://openalex.org/W1618905105","https://openalex.org/W1746819321","https://openalex.org/W1964036665","https://openalex.org/W1964651066","https://openalex.org/W1967042264","https://openalex.org/W1972043917","https://openalex.org/W1982391785","https://openalex.org/W1983938727","https://openalex.org/W1984687803","https://openalex.org/W2005126631","https://openalex.org/W2006078806","https://openalex.org/W2013894207","https://openalex.org/W2034151123","https://openalex.org/W2051153040","https://openalex.org/W2052723761","https://openalex.org/W2055800653","https://openalex.org/W2058448114","https://openalex.org/W2066874075","https://openalex.org/W2067818689","https://openalex.org/W2068262159","https://openalex.org/W2074200087","https://openalex.org/W2076498053","https://openalex.org/W2079790786","https://openalex.org/W2083287332","https://openalex.org/W2094836090","https://openalex.org/W2099014892","https://openalex.org/W2101918197","https://openalex.org/W2105776953","https://openalex.org/W2108995755","https://openalex.org/W2109978476","https://openalex.org/W2115758667","https://openalex.org/W2116296021","https://openalex.org/W2120254941","https://openalex.org/W2125285583","https://openalex.org/W2131302307","https://openalex.org/W2132450507","https://openalex.org/W2148522164","https://openalex.org/W2154782890","https://openalex.org/W2156909104","https://openalex.org/W2161424251","https://openalex.org/W2167387227","https://openalex.org/W2217436801","https://openalex.org/W2473004715","https://openalex.org/W2799061466","https://openalex.org/W2904816695","https://openalex.org/W3023786531","https://openalex.org/W4211049957","https://openalex.org/W4240768087","https://openalex.org/W4244494905","https://openalex.org/W4388297464"],"related_works":["https://openalex.org/W1968523686","https://openalex.org/W1990608904","https://openalex.org/W1539400370","https://openalex.org/W298893735","https://openalex.org/W2199291344","https://openalex.org/W2007219878","https://openalex.org/W1934224411","https://openalex.org/W2211316729","https://openalex.org/W1561807720","https://openalex.org/W2167342507"],"abstract_inverted_index":{"Accurate":[0],"in":[1,10],"silico":[2],"models":[3],"for":[4,70,92],"predicting":[5],"aqueous":[6,28],"solubility":[7,29,74],"are":[8],"needed":[9],"drug":[11],"design":[12],"and":[13,15,52],"discovery":[14],"many":[16],"other":[17],"areas":[18],"of":[19,27,48,73,75,79],"chemical":[20],"research.":[21],"We":[22,42],"present":[23],"a":[24,35],"statistical":[25],"modeling":[26],"based":[30],"on":[31],"measured":[32],"data,":[33],"using":[34],"Gaussian":[36],"Process":[37],"nonlinear":[38],"regression":[39],"model":[40,61,87],"(GPsol).":[41],"compare":[43],"our":[44],"results":[45],"with":[46],"those":[47],"14":[49],"scientific":[50],"studies":[51],"6":[53],"commercial":[54,68],"tools.":[55],"This":[56],"shows":[57],"that":[58],"the":[59,71,80,83],"developed":[60],"achieves":[62],"much":[63],"higher":[64],"accuracy":[65],"than":[66],"available":[67],"tools":[69],"prediction":[72],"electrolytes.":[76],"On":[77],"top":[78],"high":[81],"accuracy,":[82],"proposed":[84],"machine":[85],"learning":[86],"also":[88],"provides":[89],"error":[90],"bars":[91],"each":[93],"individual":[94],"prediction.":[95]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":4},{"year":2020,"cited_by_count":3},{"year":2019,"cited_by_count":6},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-04-16T08:26:57.006410","created_date":"2025-10-10T00:00:00"}
