{"id":"https://openalex.org/W4382343768","doi":"https://doi.org/10.1007/s10822-023-00515-3","title":"Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors","display_name":"Assessing the performance of docking, FEP, and MM/GBSA methods on a series of KLK6 inhibitors","publication_year":2023,"publication_date":"2023-06-28","ids":{"openalex":"https://openalex.org/W4382343768","doi":"https://doi.org/10.1007/s10822-023-00515-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/37378817"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-023-00515-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-023-00515-3","pdf_url":null,"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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5037062205","display_name":"Wemenes Jos\u00e9 Lima Silva","orcid":null},"institutions":[{"id":"https://openalex.org/I71715416","display_name":"Universidade Federal do ABC","ror":"https://ror.org/028kg9j04","country_code":"BR","type":"education","lineage":["https://openalex.org/I71715416"]}],"countries":["BR"],"is_corresponding":false,"raw_author_name":"Wemenes Jos\u00e9 Lima Silva","raw_affiliation_strings":["Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil","institution_ids":["https://openalex.org/I71715416"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5021322465","display_name":"Renato Ferreira de Freitas","orcid":"https://orcid.org/0000-0001-6195-4236"},"institutions":[{"id":"https://openalex.org/I71715416","display_name":"Universidade Federal do ABC","ror":"https://ror.org/028kg9j04","country_code":"BR","type":"education","lineage":["https://openalex.org/I71715416"]}],"countries":["BR"],"is_corresponding":true,"raw_author_name":"Renato Ferreira de Freitas","raw_affiliation_strings":["Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil. renato.f@ufabc.edu.br","Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil. renato.f@ufabc.edu.br","institution_ids":["https://openalex.org/I71715416"]},{"raw_affiliation_string":"Centro de Ci\u00eancias Naturais e Humanas, Universidade Federal do ABC, S\u00e3o Bernardo do Campo, SP, Brazil","institution_ids":["https://openalex.org/I71715416"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5021322465"],"corresponding_institution_ids":["https://openalex.org/I71715416"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":null,"fwci":0.8359,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.72263731,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":94,"max":97},"biblio":{"volume":"37","issue":"9","first_page":"407","last_page":"418"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11917","display_name":"Coagulation, Bradykinin, Polyphosphates, and Angioedema","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/2716","display_name":"Genetics"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11917","display_name":"Coagulation, Bradykinin, Polyphosphates, and Angioedema","score":0.9958000183105469,"subfield":{"id":"https://openalex.org/subfields/2716","display_name":"Genetics"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9955000281333923,"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/T10913","display_name":"Molecular Junctions and Nanostructures","score":0.9498000144958496,"subfield":{"id":"https://openalex.org/subfields/2208","display_name":"Electrical and Electronic Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6218125224113464},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.48950397968292236},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.46887636184692383},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4010954797267914},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3793880343437195},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3545148968696594},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3305233120918274},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.1593153476715088},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.11998361349105835},{"id":"https://openalex.org/keywords/atomic-physics","display_name":"Atomic physics","score":0.09841254353523254},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.0839514434337616}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6218125224113464},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.48950397968292236},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.46887636184692383},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4010954797267914},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3793880343437195},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3545148968696594},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3305233120918274},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.1593153476715088},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.11998361349105835},{"id":"https://openalex.org/C184779094","wikidata":"https://www.wikidata.org/wiki/Q26383","display_name":"Atomic physics","level":1,"score":0.09841254353523254},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0839514434337616},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-023-00515-3","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-023-00515-3","pdf_url":null,"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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:37378817","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37378817","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}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.699999988079071}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":68,"referenced_works":["https://openalex.org/W1969873373","https://openalex.org/W1970578328","https://openalex.org/W1975580333","https://openalex.org/W1989195611","https://openalex.org/W2002368219","https://openalex.org/W2011658408","https://openalex.org/W2019574809","https://openalex.org/W2025116694","https://openalex.org/W2037535298","https://openalex.org/W2044444984","https://openalex.org/W2047534000","https://openalex.org/W2054881399","https://openalex.org/W2055081114","https://openalex.org/W2059329873","https://openalex.org/W2072683434","https://openalex.org/W2077076478","https://openalex.org/W2085240917","https://openalex.org/W2093327248","https://openalex.org/W2093755925","https://openalex.org/W2095719702","https://openalex.org/W2103325328","https://openalex.org/W2112855704","https://openalex.org/W2121895929","https://openalex.org/W2130479394","https://openalex.org/W2131366727","https://openalex.org/W2132629607","https://openalex.org/W2140151763","https://openalex.org/W2140354759","https://openalex.org/W2142868265","https://openalex.org/W2144516362","https://openalex.org/W2154670681","https://openalex.org/W2156879354","https://openalex.org/W2161687477","https://openalex.org/W2166550586","https://openalex.org/W2315705023","https://openalex.org/W2333104569","https://openalex.org/W2511847589","https://openalex.org/W2549204523","https://openalex.org/W2549686806","https://openalex.org/W2767555294","https://openalex.org/W2772606519","https://openalex.org/W2794208617","https://openalex.org/W2797778932","https://openalex.org/W2808813977","https://openalex.org/W2884323962","https://openalex.org/W2891201256","https://openalex.org/W2967471101","https://openalex.org/W2976230187","https://openalex.org/W2983452561","https://openalex.org/W2988682892","https://openalex.org/W2988712408","https://openalex.org/W3004055520","https://openalex.org/W3008905875","https://openalex.org/W3034675470","https://openalex.org/W3054319032","https://openalex.org/W3086801715","https://openalex.org/W3094648899","https://openalex.org/W3135559599","https://openalex.org/W3149078497","https://openalex.org/W3159512272","https://openalex.org/W3187239789","https://openalex.org/W4220704333","https://openalex.org/W4281286454","https://openalex.org/W4296698250","https://openalex.org/W4298087856","https://openalex.org/W4306249182","https://openalex.org/W4309650142","https://openalex.org/W4313568172"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W3095611878","https://openalex.org/W2330215216","https://openalex.org/W2950602470","https://openalex.org/W2152736406","https://openalex.org/W2044634666","https://openalex.org/W2949362580","https://openalex.org/W3046063660","https://openalex.org/W3087407807"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2}],"updated_date":"2026-07-29T09:40:50.615796","created_date":"2025-10-10T00:00:00"}