{"id":"https://openalex.org/W2011810806","doi":"https://doi.org/10.1186/1758-2946-5-18","title":"Predicting pK a values from EEM atomic charges","display_name":"Predicting pK a values from EEM atomic charges","publication_year":2013,"publication_date":"2013-04-10","ids":{"openalex":"https://openalex.org/W2011810806","doi":"https://doi.org/10.1186/1758-2946-5-18","mag":"2011810806","pmid":"https://pubmed.ncbi.nlm.nih.gov/23574978"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-5-18","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-18","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-18","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-18","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051424845","display_name":"Radka Svobodov\u00e1 Va\u0159ekov\u00e1","orcid":"https://orcid.org/0000-0002-3840-8760"},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":true,"raw_author_name":"Radka Svobodov\u00e1 Va\u0159ekov\u00e1","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno-Bohunice, Czech Republic. jkoca@chemi.muni.cz","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00 Brno-Bohunice, Czech Republic. jkoca@chemi.muni.cz","institution_ids":[]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031789769","display_name":"Stanislav Geidl","orcid":null},"institutions":[{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]},{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Stanislav Geidl","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077740452","display_name":"Crina-Maria Ionescu","orcid":null},"institutions":[{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]},{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Crina-Maria Ionescu","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060948609","display_name":"Ond\u0159ej Sk\u0159ehota","orcid":null},"institutions":[{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]},{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ond\u0159ej Sk\u0159ehota","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5051927877","display_name":"Tom\u00e1\u0161 Bouchal","orcid":"https://orcid.org/0000-0003-1045-8763"},"institutions":[{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]},{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Tom\u00e1\u0161 Bouchal","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5058986691","display_name":"David Sehnal","orcid":"https://orcid.org/0000-0002-0682-3089"},"institutions":[{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]},{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"David Sehnal","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064101943","display_name":"Ruben Abagyan","orcid":"https://orcid.org/0000-0001-9309-2976"},"institutions":[{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ruben Abagyan","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, 9500 Gilman Drive, MC 0657, San Diego, USA","SKAGGS School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, USA"],"affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, 9500 Gilman Drive, MC 0657, San Diego, USA","institution_ids":["https://openalex.org/I6750721"]},{"raw_affiliation_string":"SKAGGS School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, USA","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061853775","display_name":"Jaroslav Ko\u010da","orcid":"https://orcid.org/0000-0002-2780-4901"},"institutions":[{"id":"https://openalex.org/I4210090417","display_name":"Central European Institute of Technology \u2013 Masaryk University","ror":"https://ror.org/009nz6031","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967","https://openalex.org/I21449261","https://openalex.org/I4210090417"]},{"id":"https://openalex.org/I1310815967","display_name":"Central European Institute of Technology","ror":"https://ror.org/01p7k1986","country_code":"CZ","type":"education","lineage":["https://openalex.org/I1310815967"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Jaroslav Ko\u010da","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University Brno, Kamenice 5, 625 00, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"]},{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC-Central European Institute of Technology, Masaryk University Brno, Brno-Bohunice, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5051424845"],"corresponding_institution_ids":["https://openalex.org/I1310815967"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":3.3288,"has_fulltext":true,"cited_by_count":18,"citation_normalized_percentile":{"value":0.91939005,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"5","issue":"1","first_page":"18","last_page":"18"},"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/T13013","display_name":"Free Radicals and Antioxidants","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/T13180","display_name":"Chemistry and Chemical Engineering","score":0.9932000041007996,"subfield":{"id":"https://openalex.org/subfields/2304","display_name":"Environmental Chemistry"},"field":{"id":"https://openalex.org/fields/23","display_name":"Environmental Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.9396311044692993},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.6771369576454163},{"id":"https://openalex.org/keywords/atomic-charge","display_name":"Atomic charge","score":0.5970114469528198},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.5720155239105225},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5399828553199768},{"id":"https://openalex.org/keywords/electronegativity","display_name":"Electronegativity","score":0.5096256732940674},{"id":"https://openalex.org/keywords/quantum-chemical","display_name":"Quantum chemical","score":0.4579976201057434},{"id":"https://openalex.org/keywords/a-value","display_name":"A value","score":0.42118048667907715},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.4114745855331421},{"id":"https://openalex.org/keywords/physical-chemistry","display_name":"Physical chemistry","score":0.17980465292930603},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.17283698916435242},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.15340828895568848}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9396311044692993},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6771369576454163},{"id":"https://openalex.org/C2993467848","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Atomic charge","level":3,"score":0.5970114469528198},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.5720155239105225},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5399828553199768},{"id":"https://openalex.org/C177293861","wikidata":"https://www.wikidata.org/wiki/Q78974","display_name":"Electronegativity","level":2,"score":0.5096256732940674},{"id":"https://openalex.org/C2991951333","wikidata":"https://www.wikidata.org/wiki/Q188403","display_name":"Quantum chemical","level":3,"score":0.4579976201057434},{"id":"https://openalex.org/C136686880","wikidata":"https://www.wikidata.org/wiki/Q4661001","display_name":"A value","level":2,"score":0.42118048667907715},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.4114745855331421},{"id":"https://openalex.org/C147789679","wikidata":"https://www.wikidata.org/wiki/Q11372","display_name":"Physical chemistry","level":1,"score":0.17980465292930603},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.17283698916435242},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.15340828895568848}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/1758-2946-5-18","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-18","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-18","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:23574978","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23574978","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 cheminformatics","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:3663834","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3663834","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"J Cheminform","raw_type":"Text"},{"id":"pmh:oai:europepmc.org:2668072","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC3663834","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-5-18","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-5-18","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-5-18","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1516336186","display_name":null,"funder_award_id":"LM2010005","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G2603243485","display_name":null,"funder_award_id":"CZ. 1.05/3.2.00/08.0144","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G3529846012","display_name":null,"funder_award_id":"U01 GM094612","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G3755551338","display_name":null,"funder_award_id":"286154","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G3956400982","display_name":null,"funder_award_id":"GM071872","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G666524509","display_name":null,"funder_award_id":"R01 GM071872","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7154490766","display_name":null,"funder_award_id":"U54 GM094618","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7406641868","display_name":null,"funder_award_id":"CZ.1.05/1.1.00/02.0068","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"},{"id":"https://openalex.org/G8755899154","display_name":null,"funder_award_id":"1.05/1.1.00/02.0068","funder_id":"https://openalex.org/F4320335322","funder_display_name":"European Regional Development Fund"}],"funders":[{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320335322","display_name":"European Regional Development Fund","ror":"https://ror.org/00k4n6c32"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2011810806.pdf","grobid_xml":"https://content.openalex.org/works/W2011810806.grobid-xml"},"referenced_works_count":67,"referenced_works":["https://openalex.org/W157917833","https://openalex.org/W166355285","https://openalex.org/W603324113","https://openalex.org/W1507599437","https://openalex.org/W1535768670","https://openalex.org/W1563591576","https://openalex.org/W1576994318","https://openalex.org/W1825077972","https://openalex.org/W1895187576","https://openalex.org/W1964755033","https://openalex.org/W1966220565","https://openalex.org/W1967346414","https://openalex.org/W1972266156","https://openalex.org/W1983635605","https://openalex.org/W1984845825","https://openalex.org/W1986853728","https://openalex.org/W1988502210","https://openalex.org/W1990533776","https://openalex.org/W1993383767","https://openalex.org/W1995274122","https://openalex.org/W1997401744","https://openalex.org/W2001242533","https://openalex.org/W2001258368","https://openalex.org/W2002261888","https://openalex.org/W2004825811","https://openalex.org/W2007151696","https://openalex.org/W2008175766","https://openalex.org/W2008517160","https://openalex.org/W2009648773","https://openalex.org/W2016909911","https://openalex.org/W2030995817","https://openalex.org/W2031770098","https://openalex.org/W2033293438","https://openalex.org/W2036981316","https://openalex.org/W2049643865","https://openalex.org/W2051622977","https://openalex.org/W2060400857","https://openalex.org/W2060713105","https://openalex.org/W2061492715","https://openalex.org/W2071955309","https://openalex.org/W2072735345","https://openalex.org/W2077181304","https://openalex.org/W2078750399","https://openalex.org/W2082627744","https://openalex.org/W2086621993","https://openalex.org/W2088666833","https://openalex.org/W2102537419","https://openalex.org/W2103337999","https://openalex.org/W2105564187","https://openalex.org/W2114743032","https://openalex.org/W2124246500","https://openalex.org/W2127119957","https://openalex.org/W2129716934","https://openalex.org/W2131773179","https://openalex.org/W2135408329","https://openalex.org/W2140796250","https://openalex.org/W2151334055","https://openalex.org/W2153996958","https://openalex.org/W2154802796","https://openalex.org/W2160165060","https://openalex.org/W2160562679","https://openalex.org/W2163245246","https://openalex.org/W2170006871","https://openalex.org/W2219719639","https://openalex.org/W4211079109","https://openalex.org/W4244806755","https://openalex.org/W4246782269"],"related_works":["https://openalex.org/W1998914622","https://openalex.org/W2387014158","https://openalex.org/W2072691584","https://openalex.org/W2081968965","https://openalex.org/W2008517160","https://openalex.org/W4283454592","https://openalex.org/W2126835114","https://openalex.org/W2074774219","https://openalex.org/W2049805973","https://openalex.org/W2017138384"],"abstract_inverted_index":{":":[0],"The":[1,289,301],"acid":[2],"dissociation":[3],"constant":[4],"p":[5,28,35,197,222,331],"Ka":[6,29,36,198,223,332],"is":[7,15,245],"a":[8,16,74,190,237,314,327],"very":[9],"important":[10],"molecular":[11],"property,":[12],"and":[13,24,113,130,148,158,172,329],"there":[14],"strong":[17],"interest":[18],"in":[19,99,339],"the":[20,34,49,92,97,100,109,114,118,141,169,175,185,194,208,226,231,241,259,267,277,280,285,292],"development":[21],"of":[22,39,77,128,196,200,240,279,291,303],"reliable":[23],"fast":[25,328],"methods":[26],"for":[27,62,82,193,307],"prediction.":[30],"We":[31,179],"have":[32],"evaluated":[33,173],"prediction":[37,195,333],"capabilities":[38],"QSPR":[40,136,146,150,176,182,217,228,243,269,287,294,305,324],"models":[41,162,177,183,202,218,229,244,270,295,306,325],"based":[42,152],"on":[43,153,318],"empirical":[44],"atomic":[45,251],"charges":[46,107,116,139,154,187],"calculated":[47,105,168,255],"by":[48,90,276,299,313],"Electronegativity":[50],"Equalization":[51],"Method":[52],"(EEM).":[53],"Specifically,":[54],"we":[55,72,85,103,133,167,264],"collected":[56],"18":[57,110],"EEM":[58,106,131,186,227,242,250,268,293,304,323],"parameter":[59,111],"sets":[60],"created":[61,134],"8":[63,119],"different":[64],"quantum":[65],"mechanical":[66],"(QM)":[67],"charge":[68,122,261,281],"calculation":[69,123,282],"schemes.":[70,124],"Afterwards,":[71,166],"prepared":[73],"training":[75,101],"set":[76],"74":[78],"substituted":[79],"phenols.":[80],"Additionally,":[81],"each":[83,126],"molecule":[84],"generated":[86],"its":[87],"dissociated":[88,157],"form":[89],"removing":[91],"phenolic":[93],"hydrogen.":[94],"For":[95,125],"all":[96,174],"molecules":[98,143,160],"set,":[102],"then":[104],"using":[108,117],"sets,":[112],"QM":[115,129,216,260,286],"above":[120],"mentioned":[121],"type":[127],"charges,":[132],"one":[135,149],"model":[137,151],"employing":[138,184],"from":[140,155],"non-dissociated":[142,159],"(three":[144],"descriptor":[145],"models),":[147],"both":[156],"(QSPR":[161],"with":[163],"five":[164],"descriptors).":[165],"quality":[170],"criteria":[171],"obtained.":[178],"found":[180,265],"that":[181,246,266,335],"proved":[188],"as":[189,284],"good":[191],"approach":[192,283,334],"(63%":[199],"these":[201],"had":[203,210],"R2":[204,211],">":[205],"0.9,":[206],"while":[207],"best":[209],"=":[212],"0.924).":[213],"As":[214],"expected,":[215],"provided":[219],"more":[220],"accurate":[221,330],"predictions":[224],"than":[225,258],"but":[230],"differences":[232],"were":[233],"not":[234,272],"significant.":[235],"Furthermore,":[236],"big":[238],"advantage":[239],"their":[247],"descriptors":[248],"(i.e.,":[249],"charges)":[252],"can":[253,336],"be":[254,337],"markedly":[256],"faster":[257],"descriptors.":[262],"Moreover,":[263],"are":[271],"so":[273],"strongly":[274],"influenced":[275],"selection":[278],"models.":[288],"robustness":[290],"was":[296,311],"subsequently":[297],"confirmed":[298],"cross-validation.":[300],"applicability":[302],"other":[308],"chemical":[309],"classes":[310],"illustrated":[312],"case":[315],"study":[316],"focused":[317],"carboxylic":[319],"acids.":[320],"In":[321],"summary,":[322],"constitute":[326],"used":[338],"virtual":[340],"screening.":[341]},"counts_by_year":[{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":4},{"year":2013,"cited_by_count":2}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2016-06-24T00:00:00"}