{"id":"https://openalex.org/W1981167440","doi":"https://doi.org/10.1186/1758-2946-6-s1-p60","title":"Empirical charges for chemoinformatics applications","display_name":"Empirical charges for chemoinformatics applications","publication_year":2014,"publication_date":"2014-03-01","ids":{"openalex":"https://openalex.org/W1981167440","doi":"https://doi.org/10.1186/1758-2946-6-s1-p60","mag":"1981167440"},"language":"en","primary_location":{"id":"doi:10.1186/1758-2946-6-s1-p60","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p60","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P60","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"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P60","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","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/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":true,"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, 625 00, CZ, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC -Central European Institute of Technology, Masaryk University, Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, 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, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","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/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":"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, 625 00, CZ, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC -Central European Institute of Technology, Masaryk University, Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, 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, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040326443","display_name":"Tom\u00e1\u0161 Ra\u010dek","orcid":"https://orcid.org/0000-0002-0296-2452"},"institutions":[{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]},{"id":"https://openalex.org/I4210155092","display_name":"Czech Academy of Sciences, Institute of Computer Science","ror":"https://ror.org/0496n6574","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210155092"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Tom\u00e1\u0161 Ra\u010dek","raw_affiliation_strings":["Institute of Computer Science and Faculty of Informatics, Masaryk University, Brno, 602 00, CZ, Czech Republic","[Institute of Computer Science & Faculty of Informatics, Masaryk University, Brno, Czech Republic]"],"affiliations":[{"raw_affiliation_string":"Institute of Computer Science and Faculty of Informatics, Masaryk University, Brno, 602 00, CZ, Czech Republic","institution_ids":["https://openalex.org/I21449261","https://openalex.org/I4210155092"]},{"raw_affiliation_string":"[Institute of Computer Science & Faculty of Informatics, Masaryk University, Brno, Czech Republic]","institution_ids":["https://openalex.org/I21449261"]}]},{"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, 625 00, CZ, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC -Central European Institute of Technology, Masaryk University, Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, 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, 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/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":"Stanislav Geidl","raw_affiliation_strings":["National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC -Central European Institute of Technology, Masaryk University, Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, 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, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008958321","display_name":"Ale\u0161 K\u0159enek","orcid":"https://orcid.org/0000-0002-3395-3196"},"institutions":[{"id":"https://openalex.org/I4210155092","display_name":"Czech Academy of Sciences, Institute of Computer Science","ror":"https://ror.org/0496n6574","country_code":"CZ","type":"facility","lineage":["https://openalex.org/I202391551","https://openalex.org/I4210155092"]},{"id":"https://openalex.org/I21449261","display_name":"Masaryk University","ror":"https://ror.org/02j46qs45","country_code":"CZ","type":"education","lineage":["https://openalex.org/I21449261"]}],"countries":["CZ"],"is_corresponding":false,"raw_author_name":"Ale\u0161 K\u0159enek","raw_affiliation_strings":["Institute of Computer Science and Faculty of Informatics, Masaryk University, Brno, 602 00, CZ, Czech Republic","[Institute of Computer Science & Faculty of Informatics, Masaryk University, Brno, Czech Republic]"],"affiliations":[{"raw_affiliation_string":"Institute of Computer Science and Faculty of Informatics, Masaryk University, Brno, 602 00, CZ, Czech Republic","institution_ids":["https://openalex.org/I21449261","https://openalex.org/I4210155092"]},{"raw_affiliation_string":"[Institute of Computer Science & Faculty of Informatics, Masaryk University, Brno, Czech Republic]","institution_ids":["https://openalex.org/I21449261"]}]},{"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, 625 00, CZ, Czech Republic","National Centre for Biomolecular Research, Faculty of Science and CEITEC -Central European Institute of Technology, Masaryk University, Brno, Czech Republic"],"affiliations":[{"raw_affiliation_string":"National Centre for Biomolecular Research, Faculty of Science and CEITEC - Central European Institute of Technology, Masaryk University, Brno, 625 00, CZ, 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, Czech Republic","institution_ids":["https://openalex.org/I1310815967"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5051927877"],"corresponding_institution_ids":["https://openalex.org/I1310815967","https://openalex.org/I4210090417"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.06504741,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"6","issue":"S1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"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":0.9995999932289124,"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/T12327","display_name":"Various Chemistry Research Topics","score":0.9879999756813049,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical 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/T11948","display_name":"Machine Learning in Materials Science","score":0.9871000051498413,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.886910080909729},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5476972460746765},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.4851718544960022},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3221343755722046},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2651425004005432},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.11833512783050537}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.886910080909729},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5476972460746765},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.4851718544960022},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3221343755722046},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2651425004005432},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.11833512783050537}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1186/1758-2946-6-s1-p60","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p60","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P60","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":"pmh:oai:europepmc.org:2972225","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3980192","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":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/1758-2946-6-s1-p60","is_oa":true,"landing_page_url":"https://doi.org/10.1186/1758-2946-6-s1-p60","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/1758-2946-6-S1-P60","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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1981167440.pdf","grobid_xml":"https://content.openalex.org/works/W1981167440.grobid-xml"},"referenced_works_count":4,"referenced_works":["https://openalex.org/W143962061","https://openalex.org/W1985294501","https://openalex.org/W2088666833","https://openalex.org/W4213151958"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W1573015311","https://openalex.org/W1570419641","https://openalex.org/W4386509167","https://openalex.org/W2889938001","https://openalex.org/W4293771607","https://openalex.org/W3165034028","https://openalex.org/W2296499206","https://openalex.org/W2917626761"],"abstract_inverted_index":{"Partial":[0],"atomic":[1,45,54],"charges":[2,24,46,55,119,133,155],"describe":[3],"the":[4,18,158,163,184,190,232],"distribution":[5],"of":[6,21,116,172,179,193,219,246,252],"electron":[7],"density":[8],"in":[9,28,211],"a":[10,242],"molecule,":[11],"and":[12,60,96,109,124,188,254],"therefore":[13,110],"they":[14,61,105,227],"provide":[15,101],"clues":[16],"regarding":[17],"chemical":[19],"behaviour":[20],"molecules.":[22,117],"Atomic":[23],"are":[25,62,106,206],"frequently":[26],"used":[27],"molecular":[29,34],"modelling":[30],"applications":[31],"such":[32],"as":[33,176,178],"dynamics,":[35],"docking,":[36],"conformational":[37],"searches,":[38],"binding":[39],"site":[40],"prediction,":[41],"etc.":[42],"Recently,":[43],"partial":[44],"have":[47,74],"also":[48,63,189,255],"become":[49],"popular":[50],"chemoinformatics":[51,137],"descriptors":[52],"[1].\r\n\r\nPartial":[53],"cannot":[56],"be":[57,85,121],"determined":[58],"experimentally,":[59],"not":[64,111],"quantum":[65,92],"mechanical":[66,93],"observables.":[67],"For":[68],"this":[69,173],"reason,":[70],"many":[71,215],"different":[72],"methods":[73,83],"been":[75],"developed":[76],"for":[77,113,136,161,186,244],"their":[78,125],"calculation.":[79],"These":[80],"charge":[81,143],"calculation":[82,144],"can":[84,120,228],"divided":[86],"into":[87],"two":[88],"main":[89],"groups,":[90],"namely":[91],"(QM)":[94],"approaches":[95,100],"empirical":[97,132,142,174,181],"approaches.":[98],"QM":[99,159],"accurate":[102],"charges,":[103],"but":[104],"very":[107,140],"slow":[108],"feasible":[112],"large":[114],"sets":[115],"Empirical":[118],"calculated":[122],"quickly":[123],"accuracy":[126],"is":[127,146,183,234],"similar":[128],"to":[129,157,240],"QM,":[130],"making":[131],"more":[134],"appropriate":[135],"applications.":[138],"A":[139],"useful":[141],"method":[145,153],"EEM":[147,165,196,209],"(Electronegativity":[148],"Equalization":[149],"Method)":[150],"[2,3].":[151],"This":[152],"provides":[154],"comparable":[156],"approach":[160],"which":[162],"given":[164],"model":[166,197],"was":[167],"parameterized.":[168],"The":[169],"weak":[170],"point":[171],"method,":[175],"well":[177],"other":[180],"methods,":[182],"necessity":[185],"parameterization,":[187],"insufficient":[191],"coverage":[192,233,250],"currently":[194,207],"available":[195],"parameters.\r\n\r\nIn":[198],"our":[199],"work,":[200],"we":[201],"first":[202],"analysed,":[203],"how":[204,214],"applicable":[205],"published":[208],"parameters":[210,247],"chemoinformatics.":[212],"Specifically,":[213],"molecules":[216],"from":[217],"databases":[218],"known":[220],"organic":[221],"compounds":[222],"(Pubchem,":[223],"ZINC,":[224],"Drugbank":[225],"etc.)":[226],"cover.":[229],"We":[230,237],"found,":[231],"about":[235],"50-75%.":[236],"would":[238],"like":[239],"show":[241],"methodology":[243],"preparation":[245],"with":[248],"higher":[249],"(>95%":[251],"molecules)":[253],"its":[256],"results.":[257]},"counts_by_year":[],"updated_date":"2026-03-20T23:20:44.827607","created_date":"2025-10-10T00:00:00"}
