{"id":"https://openalex.org/W2202691598","doi":"https://doi.org/10.1021/ci049891a","title":"Quantitative Prediction of log<i>k</i> of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine","display_name":"Quantitative Prediction of log<i>k</i> of Peptides in High-Performance Liquid Chromatography Based on Molecular Descriptors by Using the Heuristic Method and Support Vector Machine","publication_year":2004,"publication_date":"2004-08-31","ids":{"openalex":"https://openalex.org/W2202691598","doi":"https://doi.org/10.1021/ci049891a","mag":"2202691598","pmid":"https://pubmed.ncbi.nlm.nih.gov/15554667"},"language":"en","primary_location":{"id":"doi:10.1021/ci049891a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049891a","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","pubmed"],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://202.201.7.4:8080/handle/262010/78988","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5054987508","display_name":"Huanxiang Liu","orcid":"https://orcid.org/0000-0002-9284-3667"},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]}],"countries":["CN","FR"],"is_corresponding":true,"raw_author_name":"H. X. Liu","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5103120040","display_name":"Chunxia Xue","orcid":null},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"C. X. Xue","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088612057","display_name":"Ruisheng Zhang","orcid":"https://orcid.org/0000-0002-6585-2656"},"institutions":[{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"R. S. Zhang","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037785133","display_name":"Xiaojun Yao","orcid":"https://orcid.org/0000-0002-8974-0173"},"institutions":[{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"X. J. Yao","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064326792","display_name":"M. C. Liu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"M. C. Liu","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090932213","display_name":"Zenan Hu","orcid":"https://orcid.org/0000-0002-9000-5416"},"institutions":[{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]},{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"Z. D. Hu","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5102989459","display_name":"Baomin Fan","orcid":"https://orcid.org/0000-0002-0430-5712"},"institutions":[{"id":"https://openalex.org/I76214153","display_name":"Lanzhou University","ror":"https://ror.org/01mkqqe32","country_code":"CN","type":"education","lineage":["https://openalex.org/I76214153"]},{"id":"https://openalex.org/I204730241","display_name":"Universit\u00e9 Paris Cit\u00e9","ror":"https://ror.org/05f82e368","country_code":"FR","type":"education","lineage":["https://openalex.org/I204730241"]},{"id":"https://openalex.org/I169173203","display_name":"D\u00e9l\u00e9gation Paris 7","ror":"https://ror.org/00bw5n526","country_code":"FR","type":"government","lineage":["https://openalex.org/I154526488","https://openalex.org/I169173203"]},{"id":"https://openalex.org/I4210124942","display_name":"Interfaces Traitements Organisation et Dynamique des Syst\u00e8mes","ror":"https://ror.org/03edms940","country_code":"FR","type":"facility","lineage":["https://openalex.org/I1294671590","https://openalex.org/I1294671590","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I4210128300"]}],"countries":["CN","FR"],"is_corresponding":false,"raw_author_name":"B. T. Fan","raw_affiliation_strings":["Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France"],"affiliations":[{"raw_affiliation_string":"Departments of Chemistry and Department of Computer Science, Lanzhou University, Lanzhou 730000, China, and Universit\u00e9 Paris 7-Denis Diderot, ITODYS 1, Rue Guy de la Brosse, 75005 Paris, France","institution_ids":["https://openalex.org/I169173203","https://openalex.org/I76214153","https://openalex.org/I4210124942","https://openalex.org/I204730241"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5054987508"],"corresponding_institution_ids":["https://openalex.org/I169173203","https://openalex.org/I204730241","https://openalex.org/I4210124942","https://openalex.org/I76214153"],"apc_list":null,"apc_paid":null,"fwci":4.3833,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.94760445,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"44","issue":"6","first_page":"1979","last_page":"1986"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"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":0.9983999729156494,"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":0.9972000122070312,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9907000064849854,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/heuristic","display_name":"Heuristic","score":0.803453803062439},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"Support vector machine","score":0.7876940965652466},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.6646242737770081},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5530218482017517},{"id":"https://openalex.org/keywords/correlation-coefficient","display_name":"Correlation coefficient","score":0.5354499816894531},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4906810522079468},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.46549591422080994},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4494735896587372},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.3921440541744232},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.36683225631713867},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.359021931886673}],"concepts":[{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.803453803062439},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.7876940965652466},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.6646242737770081},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5530218482017517},{"id":"https://openalex.org/C2780092901","wikidata":"https://www.wikidata.org/wiki/Q3433612","display_name":"Correlation coefficient","level":2,"score":0.5354499816894531},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4906810522079468},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.46549591422080994},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4494735896587372},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.3921440541744232},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.36683225631713867},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.359021931886673},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D002851","descriptor_name":"Chromatography, High Pressure Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002851","descriptor_name":"Chromatography, High Pressure Liquid","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002851","descriptor_name":"Chromatography, High Pressure Liquid","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":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016014","descriptor_name":"Linear Models","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci049891a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci049891a","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"},{"id":"pmid:15554667","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/15554667","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 computer sciences","raw_type":null},{"id":"pmh:oai:ir.lzu.edu.cn/:262010/78988","is_oa":true,"landing_page_url":"http://202.201.7.4:8080/handle/262010/78988","pdf_url":null,"source":{"id":"https://openalex.org/S4406923049","display_name":"Lanzhou University Institutional Repository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"}],"best_oa_location":{"id":"pmh:oai:ir.lzu.edu.cn/:262010/78988","is_oa":true,"landing_page_url":"http://202.201.7.4:8080/handle/262010/78988","pdf_url":null,"source":{"id":"https://openalex.org/S4406923049","display_name":"Lanzhou University Institutional Repository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/16","display_name":"Peace, Justice and strong institutions","score":0.49000000953674316}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":38,"referenced_works":["https://openalex.org/W56004119","https://openalex.org/W1639032689","https://openalex.org/W1963894076","https://openalex.org/W1970696723","https://openalex.org/W1974166884","https://openalex.org/W1979319235","https://openalex.org/W1979551421","https://openalex.org/W1980739931","https://openalex.org/W1991426937","https://openalex.org/W1993022470","https://openalex.org/W1999985301","https://openalex.org/W2004785362","https://openalex.org/W2008767404","https://openalex.org/W2011422283","https://openalex.org/W2013611579","https://openalex.org/W2021415169","https://openalex.org/W2025749418","https://openalex.org/W2028592670","https://openalex.org/W2031475466","https://openalex.org/W2033486907","https://openalex.org/W2078580608","https://openalex.org/W2086920981","https://openalex.org/W2087453953","https://openalex.org/W2107427637","https://openalex.org/W2109109045","https://openalex.org/W2119821739","https://openalex.org/W2136354928","https://openalex.org/W2139212933","https://openalex.org/W2148518855","https://openalex.org/W2168404696","https://openalex.org/W2171541130","https://openalex.org/W2218190766","https://openalex.org/W2219622979","https://openalex.org/W2291125829","https://openalex.org/W2371592254","https://openalex.org/W2904250082","https://openalex.org/W3023540311","https://openalex.org/W3202959479"],"related_works":["https://openalex.org/W2267583040","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W3208896298","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195"],"abstract_inverted_index":{"A":[0],"new":[1,164],"method":[2,10,74,148,167],"support":[3],"vector":[4],"machine":[5],"(SVM)":[6],"and":[7,18,26,51,122,153,165,175],"the":[8,16,22,34,41,45,49,61,64,72,94,101,112,138,142,146,170,179,186],"heuristic":[9,73,95,109,147],"(HM)":[11],"were":[12,77,88,127],"used":[13,78],"to":[14,151,155,185],"develop":[15],"nonlinear":[17],"linear":[19,143],"models":[20],"between":[21],"capacity":[23,187],"factor":[24,188],"(logk)":[25],"seven":[27,67],"molecular":[28,38,68],"descriptors":[29,39,69],"of":[30,44,63,100,108,125,145,173,189],"75":[31],"peptides":[32,174],"for":[33,81,157,168],"first":[35],"time.":[36],"The":[37,66,83,97,129],"representing":[40],"structural":[42,180],"features":[43,181],"compounds":[46],"only":[47],"included":[48],"constitutional":[50],"topological":[52],"descriptors,":[53],"which":[54,182],"can":[55],"be":[56],"obtained":[57,85,92],"easily":[58],"without":[59],"optimizing":[60],"structure":[62],"molecule.":[65],"selected":[70],"by":[71,86,93],"in":[75,133],"CODESSA":[76],"as":[79],"inputs":[80],"SVM.":[82],"results":[84,131],"SVM":[87,102],"compared":[89],"with":[90,137],"those":[91],"method.":[96,110],"prediction":[98,130],"result":[99],"model":[103,144],"is":[104,149],"better":[105],"than":[106],"that":[107],"For":[111],"test":[113],"set,":[114],"a":[115,158,163],"predictive":[116],"correlation":[117],"coefficient":[118],"R":[119],"=":[120],"0.9801":[121],"root-mean-square":[123],"error":[124],"0.1523":[126],"obtained.":[128],"are":[132,183],"very":[134],"good":[135],"agreement":[136],"experimental":[139],"values.":[140],"But":[141],"easier":[150],"understand":[152],"ready":[154],"use":[156],"chemist.":[159],"This":[160],"paper":[161],"provided":[162],"effective":[166],"predicting":[169],"chromatography":[171],"retention":[172],"some":[176],"insight":[177],"into":[178],"related":[184],"peptides.":[190]},"counts_by_year":[{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2016-06-24T00:00:00"}