{"id":"https://openalex.org/W2918225422","doi":"https://doi.org/10.1186/s13015-019-0138-7","title":"Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach","display_name":"Automated partial atomic charge assignment for drug-like molecules: a fast knapsack approach","publication_year":2019,"publication_date":"2019-02-05","ids":{"openalex":"https://openalex.org/W2918225422","doi":"https://doi.org/10.1186/s13015-019-0138-7","mag":"2918225422","pmid":"https://pubmed.ncbi.nlm.nih.gov/30839948"},"language":"en","primary_location":{"id":"doi:10.1186/s13015-019-0138-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-019-0138-7","pdf_url":"https://almob.biomedcentral.com/counter/pdf/10.1186/s13015-019-0138-7","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"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":"Algorithms for Molecular Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://almob.biomedcentral.com/counter/pdf/10.1186/s13015-019-0138-7","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5013650437","display_name":"Martin S. Engler","orcid":"https://orcid.org/0000-0002-2200-9722"},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Martin S. Engler","raw_affiliation_strings":["1Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225 D\u00fcsseldorf, Germany","2Life Sciences and Health Group, Centrum Wiskunde & Informatica, Science Park 123, 1098 XG Amsterdam, The Netherlands","Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225, D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225 D\u00fcsseldorf, Germany","institution_ids":[]},{"raw_affiliation_string":"2Life Sciences and Health Group, Centrum Wiskunde & Informatica, Science Park 123, 1098 XG Amsterdam, The Netherlands","institution_ids":[]},{"raw_affiliation_string":"Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225, D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082876399","display_name":"Bertrand Caron","orcid":"https://orcid.org/0000-0003-2305-1452"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Bertrand Caron","raw_affiliation_strings":["3School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 Australia","School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD,  4072, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"3School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 Australia","institution_ids":[]},{"raw_affiliation_string":"School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD,  4072, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5039779251","display_name":"Lourens Veen","orcid":"https://orcid.org/0000-0002-6311-1168"},"institutions":[{"id":"https://openalex.org/I4210095242","display_name":"Netherlands eScience Center","ror":"https://ror.org/00rbjv475","country_code":"NL","type":"funder","lineage":["https://openalex.org/I2800991832","https://openalex.org/I4210090210","https://openalex.org/I4210095242"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Lourens Veen","raw_affiliation_strings":["4Netherlands eScience Center, Science Park 140, 1098 XG Amsterdam, The Netherlands","Netherlands eScience Center, Science Park 140, 1098 XG, Amsterdam, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"4Netherlands eScience Center, Science Park 140, 1098 XG Amsterdam, The Netherlands","institution_ids":[]},{"raw_affiliation_string":"Netherlands eScience Center, Science Park 140, 1098 XG, Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I4210095242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5001597659","display_name":"Daan P. Geerke","orcid":"https://orcid.org/0000-0002-5262-6166"},"institutions":[{"id":"https://openalex.org/I865915315","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50","country_code":"NL","type":"education","lineage":["https://openalex.org/I865915315"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Daan P. Geerke","raw_affiliation_strings":["5AIMMS Division of Molecular and Computational Toxicology, Vrije\u00a0Universiteit, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands","AIMMS Division of Molecular and Computational Toxicology, Vrije\u00a0Universiteit, De Boelelaan 1108, 1081 HZ, Amsterdam, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"5AIMMS Division of Molecular and Computational Toxicology, Vrije\u00a0Universiteit, De Boelelaan 1108, 1081 HZ Amsterdam, The Netherlands","institution_ids":[]},{"raw_affiliation_string":"AIMMS Division of Molecular and Computational Toxicology, Vrije\u00a0Universiteit, De Boelelaan 1108, 1081 HZ, Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I865915315"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5060550957","display_name":"Alan E. Mark","orcid":"https://orcid.org/0000-0001-5880-4798"},"institutions":[{"id":"https://openalex.org/I165143802","display_name":"University of Queensland","ror":"https://ror.org/00rqy9422","country_code":"AU","type":"education","lineage":["https://openalex.org/I165143802"]}],"countries":["AU"],"is_corresponding":false,"raw_author_name":"Alan E. Mark","raw_affiliation_strings":["3School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 Australia","School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD,  4072, Australia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"3School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD 4072 Australia","institution_ids":[]},{"raw_affiliation_string":"School of Chemistry & Molecular Biosciences, The University of Queensland, Brisbane, QLD,  4072, Australia","institution_ids":["https://openalex.org/I165143802"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5029642674","display_name":"Gunnar W. Klau","orcid":"https://orcid.org/0000-0002-6340-0090"},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Gunnar W. Klau","raw_affiliation_strings":["1Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225 D\u00fcsseldorf, Germany","Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225, D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225 D\u00fcsseldorf, Germany","institution_ids":[]},{"raw_affiliation_string":"Algorithmic Bioinformatics, Heinrich Heine University, Universit\u00e4tsstr. 1, 40225, D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5013650437"],"corresponding_institution_ids":["https://openalex.org/I44260953"],"apc_list":{"value":1490,"currency":"GBP","value_usd":1827},"apc_paid":{"value":1490,"currency":"GBP","value_usd":1827},"fwci":1.0106,"has_fulltext":true,"cited_by_count":24,"citation_normalized_percentile":{"value":0.77914042,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"14","issue":"1","first_page":"1","last_page":"1"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9940000176429749,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9883999824523926,"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/partial-charge","display_name":"Partial charge","score":0.7594932317733765},{"id":"https://openalex.org/keywords/knapsack-problem","display_name":"Knapsack problem","score":0.758419930934906},{"id":"https://openalex.org/keywords/charge","display_name":"Charge (physics)","score":0.7105364799499512},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6055956482887268},{"id":"https://openalex.org/keywords/time-complexity","display_name":"Time complexity","score":0.5356786847114563},{"id":"https://openalex.org/keywords/formal-charge","display_name":"Formal charge","score":0.5282477736473083},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5216324925422668},{"id":"https://openalex.org/keywords/charge-conservation","display_name":"Charge conservation","score":0.5183902382850647},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.493764728307724},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.48579835891723633},{"id":"https://openalex.org/keywords/consistency","display_name":"Consistency (knowledge bases)","score":0.44852158427238464},{"id":"https://openalex.org/keywords/integer-programming","display_name":"Integer programming","score":0.43227145075798035},{"id":"https://openalex.org/keywords/atom","display_name":"Atom (system on chip)","score":0.41777941584587097},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.35903358459472656},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2991028130054474},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.1400098204612732},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.1035831868648529}],"concepts":[{"id":"https://openalex.org/C12892243","wikidata":"https://www.wikidata.org/wiki/Q901147","display_name":"Partial charge","level":3,"score":0.7594932317733765},{"id":"https://openalex.org/C113138325","wikidata":"https://www.wikidata.org/wiki/Q864457","display_name":"Knapsack problem","level":2,"score":0.758419930934906},{"id":"https://openalex.org/C188082385","wikidata":"https://www.wikidata.org/wiki/Q73792","display_name":"Charge (physics)","level":2,"score":0.7105364799499512},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6055956482887268},{"id":"https://openalex.org/C311688","wikidata":"https://www.wikidata.org/wiki/Q2393193","display_name":"Time complexity","level":2,"score":0.5356786847114563},{"id":"https://openalex.org/C2515530","wikidata":"https://www.wikidata.org/wiki/Q1437449","display_name":"Formal charge","level":3,"score":0.5282477736473083},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5216324925422668},{"id":"https://openalex.org/C164866673","wikidata":"https://www.wikidata.org/wiki/Q304054","display_name":"Charge conservation","level":3,"score":0.5183902382850647},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.493764728307724},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.48579835891723633},{"id":"https://openalex.org/C2776436953","wikidata":"https://www.wikidata.org/wiki/Q5163215","display_name":"Consistency (knowledge bases)","level":2,"score":0.44852158427238464},{"id":"https://openalex.org/C56086750","wikidata":"https://www.wikidata.org/wiki/Q6042592","display_name":"Integer programming","level":2,"score":0.43227145075798035},{"id":"https://openalex.org/C58312451","wikidata":"https://www.wikidata.org/wiki/Q4817200","display_name":"Atom (system on chip)","level":2,"score":0.41777941584587097},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.35903358459472656},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2991028130054474},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.1400098204612732},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.1035831868648529},{"id":"https://openalex.org/C149635348","wikidata":"https://www.wikidata.org/wiki/Q193040","display_name":"Embedded system","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[],"locations_count":8,"locations":[{"id":"doi:10.1186/s13015-019-0138-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-019-0138-7","pdf_url":"https://almob.biomedcentral.com/counter/pdf/10.1186/s13015-019-0138-7","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"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":"Algorithms for Molecular Biology","raw_type":"journal-article"},{"id":"pmid:30839948","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30839948","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":"Algorithms for molecular biology : AMB","raw_type":null},{"id":"pmh:cwi:oai:cwi.nl:28553","is_oa":true,"landing_page_url":"https://ir.cwi.nl/pub/28553","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Algorithms for Molecular Biology, 14, 1.1 - 1.10","raw_type":"info:eu-repo/semantics/article"},{"id":"pmh:oai:doaj.org/article:f62d9c28f3f74c72a76a1a758d6078e7","is_oa":true,"landing_page_url":"https://doaj.org/article/f62d9c28f3f74c72a76a1a758d6078e7","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Algorithms for Molecular Biology, Vol 14, Iss 1, Pp 1-10 (2019)","raw_type":"article"},{"id":"pmh:oai:espace.library.uq.edu.au:UQ:1c34351","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":{"id":"https://openalex.org/S4306402388","display_name":"Queensland's institutional digital repository (The University of Queensland)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I165143802","host_organization_name":"The University of Queensland","host_organization_lineage":["https://openalex.org/I165143802"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"},{"id":"pmh:oai:europepmc.org:5362733","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6364451","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"},{"id":"pmh:oai:research.vu.nl:publications/aa843051-8dee-46f2-8f26-11eb4c3b886d","is_oa":true,"landing_page_url":"http://www.scopus.com/inward/citedby.url?scp=85061137552&partnerID=8YFLogxK","pdf_url":null,"source":{"id":"https://openalex.org/S4306400546","display_name":"Digital Academic REpository of VU University Amsterdam (Vrije Universiteit Amsterdam)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I865915315","host_organization_name":"Vrije Universiteit Amsterdam","host_organization_lineage":["https://openalex.org/I865915315"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Engler, M S, Caron, B, Veen, L, Geerke, D P, Mark, A E & Klau, G W 2019, 'Automated partial atomic charge assignment for drug-like molecules : A fast knapsack approach', Algorithms for Molecular Biology, vol. 14, no. 1, 1, pp. 1-10. https://doi.org/10.1186/s13015-019-0138-7","raw_type":"article"},{"id":"pmh:vu:oai:research.vu.nl:publications/aa843051-8dee-46f2-8f26-11eb4c3b886d","is_oa":true,"landing_page_url":"https://research.vu.nl/en/publications/aa843051-8dee-46f2-8f26-11eb4c3b886d","pdf_url":null,"source":{"id":"https://openalex.org/S4306401843","display_name":"Data Archiving and Networked Services (DANS)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1322597698","host_organization_name":"Royal Netherlands Academy of Arts and Sciences","host_organization_lineage":["https://openalex.org/I1322597698"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Algorithms for Molecular Biology, 14(1):1, 1 - 10. BioMed Central","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":{"id":"doi:10.1186/s13015-019-0138-7","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13015-019-0138-7","pdf_url":"https://almob.biomedcentral.com/counter/pdf/10.1186/s13015-019-0138-7","source":{"id":"https://openalex.org/S205663195","display_name":"Algorithms for Molecular Biology","issn_l":"1748-7188","issn":["1748-7188"],"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":"Algorithms for Molecular Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G5262118407","display_name":null,"funder_award_id":"027.015.G06","funder_id":"https://openalex.org/F4320314239","funder_display_name":"Netherlands eScience Center"},{"id":"https://openalex.org/G5927205862","display_name":null,"funder_award_id":"027.015","funder_id":"https://openalex.org/F4320314239","funder_display_name":"Netherlands eScience Center"}],"funders":[{"id":"https://openalex.org/F4320314239","display_name":"Netherlands eScience Center","ror":"https://ror.org/00rbjv475"},{"id":"https://openalex.org/F4320321014","display_name":"Vrije Universiteit Amsterdam","ror":"https://ror.org/008xxew50"},{"id":"https://openalex.org/F4320325582","display_name":"Karl-Franzens-Universit\u00e4t Graz","ror":"https://ror.org/01faaaf77"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2918225422.pdf","grobid_xml":"https://content.openalex.org/works/W2918225422.grobid-xml"},"referenced_works_count":23,"referenced_works":["https://openalex.org/W1524525881","https://openalex.org/W1976161355","https://openalex.org/W2003932708","https://openalex.org/W2009443800","https://openalex.org/W2011039300","https://openalex.org/W2013199885","https://openalex.org/W2037788435","https://openalex.org/W2048092465","https://openalex.org/W2055238646","https://openalex.org/W2096541451","https://openalex.org/W2107029002","https://openalex.org/W2146680390","https://openalex.org/W2147554944","https://openalex.org/W2176516200","https://openalex.org/W2180688762","https://openalex.org/W2333387462","https://openalex.org/W2476096155","https://openalex.org/W2564264868","https://openalex.org/W2607560340","https://openalex.org/W2755645999","https://openalex.org/W2788873578","https://openalex.org/W4236127247","https://openalex.org/W6968494364"],"related_works":["https://openalex.org/W134370290","https://openalex.org/W4307515256","https://openalex.org/W1981480941","https://openalex.org/W2014192830","https://openalex.org/W2898519964","https://openalex.org/W2946348578","https://openalex.org/W2321762459","https://openalex.org/W1607186087","https://openalex.org/W2888843155","https://openalex.org/W2918225422"],"abstract_inverted_index":{"-complete.":[0],"We":[1,16],"propose":[2],"solutions":[3],"based":[4],"on":[5],"Integer":[6],"Linear":[7],"Programming":[8,14],"and":[9],"a":[10,49,58],"pseudo-polynomial":[11],"time":[12,43],"Dynamic":[13],"algorithm.":[15],"demonstrate":[17],"that":[18],"the":[19,28,33,42],"results":[20],"obtained":[21,35],"for":[22,48],"novel":[23],"molecules":[24],"not":[25],"included":[26],"in":[27],"database":[29],"are":[30],"comparable":[31],"to":[32,44,56],"ones":[34],"performing":[36],"explicit":[37],"charge":[38],"calculations":[39],"while":[40],"decreasing":[41],"determine":[45],"partial":[46],"charges":[47],"molecule":[50],"from":[51],"hours":[52],"or":[53],"even":[54],"days":[55],"below":[57],"second.":[59],"Our":[60],"software":[61],"is":[62],"openly":[63],"available.":[64]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":1}],"updated_date":"2026-05-06T08:25:59.206177","created_date":"2025-10-10T00:00:00"}