{"id":"https://openalex.org/W2725178540","doi":"https://doi.org/10.1007/s10822-017-0035-4","title":"Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase\u00a01 inhibition","display_name":"Application of a simple quantum chemical approach to ligand fragment scoring for Trypanosoma brucei pteridine reductase\u00a01 inhibition","publication_year":2017,"publication_date":"2017-07-07","ids":{"openalex":"https://openalex.org/W2725178540","doi":"https://doi.org/10.1007/s10822-017-0035-4","mag":"2725178540","pmid":"https://pubmed.ncbi.nlm.nih.gov/28688090"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-017-0035-4","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0035-4","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0035-4.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0035-4.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5053537191","display_name":"Wiktoria Jedwabny","orcid":"https://orcid.org/0000-0002-1589-3097"},"institutions":[{"id":"https://openalex.org/I11923345","display_name":"Wroc\u0142aw University of Science and Technology","ror":"https://ror.org/008fyn775","country_code":"PL","type":"education","lineage":["https://openalex.org/I11923345"]},{"id":"https://openalex.org/I686019","display_name":"AGH University of Krakow","ror":"https://ror.org/00bas1c41","country_code":"PL","type":"education","lineage":["https://openalex.org/I686019"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Wiktoria Jedwabny","raw_affiliation_strings":["Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I11923345","https://openalex.org/I686019"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5000858314","display_name":"Joanna Panecka-Hofman","orcid":"https://orcid.org/0000-0003-4149-9090"},"institutions":[{"id":"https://openalex.org/I4654613","display_name":"University of Warsaw","ror":"https://ror.org/039bjqg32","country_code":"PL","type":"education","lineage":["https://openalex.org/I4654613"]},{"id":"https://openalex.org/I71030271","display_name":"Heidelberg Institute for Theoretical Studies","ror":"https://ror.org/01f7bcy98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I71030271"]}],"countries":["DE","PL"],"is_corresponding":false,"raw_author_name":"Joanna Panecka-Hofman","raw_affiliation_strings":["Centre of New Technologies, University of Warsaw, Warsaw, Poland","Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centre of New Technologies, University of Warsaw, Warsaw, Poland","institution_ids":["https://openalex.org/I4654613"]},{"raw_affiliation_string":"Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany","institution_ids":["https://openalex.org/I71030271"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061228842","display_name":"Edyta Dyguda\u2010Kazimierowicz","orcid":"https://orcid.org/0000-0002-9154-5107"},"institutions":[{"id":"https://openalex.org/I11923345","display_name":"Wroc\u0142aw University of Science and Technology","ror":"https://ror.org/008fyn775","country_code":"PL","type":"education","lineage":["https://openalex.org/I11923345"]},{"id":"https://openalex.org/I4210105081","display_name":"Nicaraguan University of Science and Technology","ror":"https://ror.org/01bxyhb88","country_code":"NI","type":"education","lineage":["https://openalex.org/I4210105081"]},{"id":"https://openalex.org/I686019","display_name":"AGH University of Krakow","ror":"https://ror.org/00bas1c41","country_code":"PL","type":"education","lineage":["https://openalex.org/I686019"]}],"countries":["NI","PL"],"is_corresponding":true,"raw_author_name":"Edyta Dyguda-Kazimierowicz","raw_affiliation_strings":["Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland. Edyta.Dyguda@pwr.edu.pl","Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland"],"raw_orcid":"https://orcid.org/0000-0002-9154-5107","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland. Edyta.Dyguda@pwr.edu.pl","institution_ids":["https://openalex.org/I4210105081","https://openalex.org/I686019"]},{"raw_affiliation_string":"Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I11923345","https://openalex.org/I686019"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5005498993","display_name":"Rebecca C. Wade","orcid":"https://orcid.org/0000-0001-5951-8670"},"institutions":[{"id":"https://openalex.org/I223822909","display_name":"Heidelberg University","ror":"https://ror.org/038t36y30","country_code":"DE","type":"education","lineage":["https://openalex.org/I223822909"]},{"id":"https://openalex.org/I4210151100","display_name":"DKFZ-ZMBH Alliance","ror":"https://ror.org/05x8b4491","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I17937529","https://openalex.org/I223822909","https://openalex.org/I4210151100"]},{"id":"https://openalex.org/I71030271","display_name":"Heidelberg Institute for Theoretical Studies","ror":"https://ror.org/01f7bcy98","country_code":"DE","type":"facility","lineage":["https://openalex.org/I71030271"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Rebecca C. Wade","raw_affiliation_strings":["Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Germany","Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany","Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Molecular Biology (ZMBH), DKFZ-ZMBH Alliance, Heidelberg University, Heidelberg, Germany","institution_ids":["https://openalex.org/I4210151100","https://openalex.org/I223822909"]},{"raw_affiliation_string":"Interdisciplinary Center for Scientific Computing (IWR), Heidelberg University, Heidelberg, Germany","institution_ids":["https://openalex.org/I223822909"]},{"raw_affiliation_string":"Molecular and Cellular Modeling Group, Heidelberg Institute for Theoretical Studies (HITS), Heidelberg, Germany","institution_ids":["https://openalex.org/I71030271"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5056916120","display_name":"W. Andrzej Sokalski","orcid":"https://orcid.org/0000-0001-5081-8175"},"institutions":[{"id":"https://openalex.org/I11923345","display_name":"Wroc\u0142aw University of Science and Technology","ror":"https://ror.org/008fyn775","country_code":"PL","type":"education","lineage":["https://openalex.org/I11923345"]},{"id":"https://openalex.org/I686019","display_name":"AGH University of Krakow","ror":"https://ror.org/00bas1c41","country_code":"PL","type":"education","lineage":["https://openalex.org/I686019"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"W. Andrzej Sokalski","raw_affiliation_strings":["Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Wroc\u0142aw University of Science and Technology, Wroc\u0142aw, Poland","institution_ids":["https://openalex.org/I11923345","https://openalex.org/I686019"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5061228842"],"corresponding_institution_ids":["https://openalex.org/I11923345","https://openalex.org/I4210105081","https://openalex.org/I686019"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.7406,"has_fulltext":true,"cited_by_count":11,"citation_normalized_percentile":{"value":0.67033151,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"31","issue":"8","first_page":"715","last_page":"728"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9868999719619751,"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"}},"topics":[{"id":"https://openalex.org/T13160","display_name":"Synthesis and Biological Evaluation","score":0.9868999719619751,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9829999804496765,"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/T12412","display_name":"Enzyme function and inhibition","score":0.9785000085830688,"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/pteridine","display_name":"Pteridine","score":0.8151148557662964},{"id":"https://openalex.org/keywords/trypanosoma-brucei","display_name":"Trypanosoma brucei","score":0.724521279335022},{"id":"https://openalex.org/keywords/ab-initio","display_name":"Ab initio","score":0.620032012462616},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.5913273692131042},{"id":"https://openalex.org/keywords/multipole-expansion","display_name":"Multipole expansion","score":0.5030357241630554},{"id":"https://openalex.org/keywords/wave-function","display_name":"Wave function","score":0.500617504119873},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.49181249737739563},{"id":"https://openalex.org/keywords/interaction-energy","display_name":"Interaction energy","score":0.4254893660545349},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3924280107021332},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.39214542508125305},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3340781331062317},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.22556552290916443},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.2190871238708496},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.19814643263816833},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.17845886945724487},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.17200499773025513}],"concepts":[{"id":"https://openalex.org/C2776275976","wikidata":"https://www.wikidata.org/wiki/Q414021","display_name":"Pteridine","level":3,"score":0.8151148557662964},{"id":"https://openalex.org/C2779502636","wikidata":"https://www.wikidata.org/wiki/Q33244","display_name":"Trypanosoma brucei","level":3,"score":0.724521279335022},{"id":"https://openalex.org/C2781442258","wikidata":"https://www.wikidata.org/wiki/Q46310","display_name":"Ab initio","level":2,"score":0.620032012462616},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.5913273692131042},{"id":"https://openalex.org/C52765159","wikidata":"https://www.wikidata.org/wiki/Q1027847","display_name":"Multipole expansion","level":2,"score":0.5030357241630554},{"id":"https://openalex.org/C113603373","wikidata":"https://www.wikidata.org/wiki/Q2362761","display_name":"Wave function","level":2,"score":0.500617504119873},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.49181249737739563},{"id":"https://openalex.org/C22499117","wikidata":"https://www.wikidata.org/wiki/Q2253702","display_name":"Interaction energy","level":3,"score":0.4254893660545349},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3924280107021332},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.39214542508125305},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3340781331062317},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.22556552290916443},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.2190871238708496},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.19814643263816833},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.17845886945724487},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.17200499773025513},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010088","descriptor_name":"Oxidoreductases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011789","descriptor_name":"Quantum Theory","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014344","descriptor_name":"Trypanocidal Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014346","descriptor_name":"Trypanosoma brucei brucei","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D014346","descriptor_name":"Trypanosoma brucei brucei","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D014346","descriptor_name":"Trypanosoma brucei brucei","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055672","descriptor_name":"Static Electricity","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-017-0035-4","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0035-4","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0035-4.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:28688090","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/28688090","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:europepmc.org:4486345","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/5570812","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:10.1007/s10822-017-0035-4","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-017-0035-4","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-017-0035-4.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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 Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.8700000047683716}],"awards":[{"id":"https://openalex.org/G967105997","display_name":null,"funder_award_id":"2016/21/D/NZ1/02806","funder_id":"https://openalex.org/F4320322511","funder_display_name":"Narodowe Centrum Nauki"}],"funders":[{"id":"https://openalex.org/F4320322511","display_name":"Narodowe Centrum Nauki","ror":"https://ror.org/03ha2q922"},{"id":"https://openalex.org/F4320324316","display_name":"Klaus Tschira Stiftung","ror":"https://ror.org/052jep661"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2725178540.pdf","grobid_xml":"https://content.openalex.org/works/W2725178540.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W1595146883","https://openalex.org/W1605578858","https://openalex.org/W1843371601","https://openalex.org/W1968192904","https://openalex.org/W1968701565","https://openalex.org/W1970909730","https://openalex.org/W1971275758","https://openalex.org/W1975708211","https://openalex.org/W1977759779","https://openalex.org/W1980299655","https://openalex.org/W1981368803","https://openalex.org/W1982346259","https://openalex.org/W1985588649","https://openalex.org/W1995745181","https://openalex.org/W1997940143","https://openalex.org/W1999458467","https://openalex.org/W2008423326","https://openalex.org/W2015461838","https://openalex.org/W2015516088","https://openalex.org/W2016825630","https://openalex.org/W2022288971","https://openalex.org/W2022533322","https://openalex.org/W2022950330","https://openalex.org/W2031168104","https://openalex.org/W2032719166","https://openalex.org/W2042467962","https://openalex.org/W2050480585","https://openalex.org/W2050890227","https://openalex.org/W2053908153","https://openalex.org/W2058450979","https://openalex.org/W2058466816","https://openalex.org/W2070438867","https://openalex.org/W2075381847","https://openalex.org/W2076790509","https://openalex.org/W2079699471","https://openalex.org/W2092157292","https://openalex.org/W2096747776","https://openalex.org/W2102377211","https://openalex.org/W2120898782","https://openalex.org/W2122199548","https://openalex.org/W2124017621","https://openalex.org/W2128602589","https://openalex.org/W2133641393","https://openalex.org/W2140886907","https://openalex.org/W2143981217","https://openalex.org/W2148941593","https://openalex.org/W2152997175","https://openalex.org/W2156549384","https://openalex.org/W2168544702","https://openalex.org/W2171277522","https://openalex.org/W2312726486","https://openalex.org/W2315561420","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2331039348","https://openalex.org/W2346710580","https://openalex.org/W2949504121"],"related_works":["https://openalex.org/W2409902051","https://openalex.org/W2079529854","https://openalex.org/W2000256887","https://openalex.org/W2092269050","https://openalex.org/W2001289926","https://openalex.org/W3099126059","https://openalex.org/W2158181144","https://openalex.org/W2156549384","https://openalex.org/W2901483063","https://openalex.org/W2025902559"],"abstract_inverted_index":{"There":[0],"is":[1,32,90,110],"a":[2,23,63,114],"need":[3],"for":[4,11,27,62,93,126],"improved":[5],"and":[6,39],"generally":[7],"applicable":[8],"scoring":[9,118,139],"functions":[10],"fragment-based":[12,145],"approaches":[13],"to":[14,112],"ligand":[15],"design.":[16,147],"Here,":[17],"we":[18,85,121],"evaluate":[19],"the":[20,73,88,97,104,108,124,127],"performance":[21],"of":[22,35,72,76],"computationally":[24],"efficient":[25],"model":[26,89,109],"inhibitory":[28,60,94],"activity":[29,61,95],"estimation,":[30],"which":[31,133],"composed":[33],"only":[34],"multipole":[36],"electrostatic":[37],"energy":[38,41,101],"dispersion":[40],"terms":[42],"that":[43,54,87,123,135],"approximate":[44],"long-range":[45],"ab":[46,98],"initio":[47,99],"quantum":[48],"mechanical":[49],"interaction":[50,100],"energies.":[51],"We":[52],"find":[53,86],"computed":[55],"energies":[56],"correlate":[57],"well":[58],"with":[59,66],"compound":[64],"series":[65],"varying":[67],"substituents":[68],"targeting":[69],"two":[70,128],"subpockets":[71,129],"binding":[74],"site":[75],"Trypanosoma":[77],"brucei":[78],"pteridine":[79],"reductase":[80],"1.":[81],"For":[82],"one":[83],"subpocket,":[84],"more":[91],"predictive":[92],"than":[96],"calculated":[102],"at":[103],"MP2":[105],"level.":[106],"Furthermore,":[107],"found":[111],"outperform":[113],"commonly":[115],"used":[116],"empirical":[117],"method.":[119],"Finally,":[120],"show":[122],"results":[125],"can":[130],"be":[131,142],"combined,":[132],"suggests":[134],"this":[136],"simple":[137],"nonempirical":[138],"function":[140],"could":[141],"applied":[143],"in":[144],"drug":[146]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
