{"id":"https://openalex.org/W4224291667","doi":"https://doi.org/10.1021/acs.jcim.1c01510","title":"Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel\u2013Ligand Docking","display_name":"Pose Classification Using Three-Dimensional Atomic Structure-Based Neural Networks Applied to Ion Channel\u2013Ligand Docking","publication_year":2022,"publication_date":"2022-04-21","ids":{"openalex":"https://openalex.org/W4224291667","doi":"https://doi.org/10.1021/acs.jcim.1c01510","pmid":"https://pubmed.ncbi.nlm.nih.gov/35447030"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01510","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01510","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01510","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01510","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5074671586","display_name":"Heesung Shim","orcid":"https://orcid.org/0000-0002-1468-8120"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Heesung Shim","raw_affiliation_strings":["Department of Pharmacology, University of California, Davis, California 95616, United States"],"raw_orcid":"https://orcid.org/0000-0002-1468-8120","affiliations":[{"raw_affiliation_string":"Department of Pharmacology, University of California, Davis, California 95616, United States","institution_ids":["https://openalex.org/I84218800"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045479111","display_name":"Hyojin Kim","orcid":"https://orcid.org/0000-0001-7032-0999"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Hyojin Kim","raw_affiliation_strings":["Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, California 94550, United States"],"raw_orcid":"https://orcid.org/0000-0001-7032-0999","affiliations":[{"raw_affiliation_string":"Center for Applied Scientific Computing, Lawrence Livermore National Laboratory, Livermore, California 94550, United States","institution_ids":["https://openalex.org/I1282311441"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035849909","display_name":"Jonathan Allen","orcid":"https://orcid.org/0000-0002-4359-8263"},"institutions":[{"id":"https://openalex.org/I1282311441","display_name":"Lawrence Livermore National Laboratory","ror":"https://ror.org/041nk4h53","country_code":"US","type":"facility","lineage":["https://openalex.org/I1282311441","https://openalex.org/I1330989302","https://openalex.org/I198811213","https://openalex.org/I4210138311"]},{"id":"https://openalex.org/I4210138311","display_name":"Lawrence Livermore National Security","ror":"https://ror.org/03z21mf61","country_code":"US","type":"government","lineage":["https://openalex.org/I4210138311"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jonathan E. Allen","raw_affiliation_strings":["Global Security Computing Applications Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States"],"raw_orcid":"https://orcid.org/0000-0002-4359-8263","affiliations":[{"raw_affiliation_string":"Global Security Computing Applications Division, Lawrence Livermore National Laboratory, Livermore, California 94550, United States","institution_ids":["https://openalex.org/I1282311441","https://openalex.org/I4210138311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5026660883","display_name":"Heike Wulff","orcid":"https://orcid.org/0000-0003-4437-5763"},"institutions":[{"id":"https://openalex.org/I84218800","display_name":"University of California, Davis","ror":"https://ror.org/05rrcem69","country_code":"US","type":"education","lineage":["https://openalex.org/I84218800"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Heike Wulff","raw_affiliation_strings":["Department of Pharmacology, University of California, Davis, California 95616, United States"],"raw_orcid":"https://orcid.org/0000-0003-4437-5763","affiliations":[{"raw_affiliation_string":"Department of Pharmacology, University of California, Davis, California 95616, United States","institution_ids":["https://openalex.org/I84218800"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5045479111","https://openalex.org/A5074671586"],"corresponding_institution_ids":["https://openalex.org/I1282311441","https://openalex.org/I84218800"],"apc_list":null,"apc_paid":null,"fwci":1.7264,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.85872311,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"62","issue":"10","first_page":"2301","last_page":"2315"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9726999998092651,"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/virtual-screening","display_name":"Virtual screening","score":0.9049516916275024},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.701597273349762},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6840657591819763},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.6213356256484985},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5673692226409912},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5534446835517883},{"id":"https://openalex.org/keywords/chemical-database","display_name":"Chemical database","score":0.5368189811706543},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.49000850319862366},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.46759694814682007},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.44832390546798706},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.43653079867362976},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3893281817436218},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.2083427906036377},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19779574871063232},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.11834466457366943},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1117563247680664},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.07299020886421204}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.9049516916275024},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.701597273349762},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6840657591819763},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.6213356256484985},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5673692226409912},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5534446835517883},{"id":"https://openalex.org/C203394866","wikidata":"https://www.wikidata.org/wiki/Q2881060","display_name":"Chemical database","level":2,"score":0.5368189811706543},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.49000850319862366},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.46759694814682007},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.44832390546798706},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.43653079867362976},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3893281817436218},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.2083427906036377},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19779574871063232},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.11834466457366943},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1117563247680664},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.07299020886421204},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D007473","descriptor_name":"Ion Channels","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","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},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1021/acs.jcim.1c01510","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01510","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01510","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:35447030","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35447030","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 chemical information and modeling","raw_type":null},{"id":"pmh:oai:escholarship.org:ark:/13030/qt3gw7g67q","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/3gw7g67q","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, vol 62, iss 10","raw_type":"article"},{"id":"pmh:oai:osti.gov:1877318","is_oa":true,"landing_page_url":"https://www.osti.gov/biblio/1877318","pdf_url":null,"source":{"id":"https://openalex.org/S4306402487","display_name":"OSTI OAI (U.S. Department of Energy Office of Scientific and Technical Information)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I139351228","host_organization_name":"Office of Scientific and Technical Information","host_organization_lineage":["https://openalex.org/I139351228"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:9131459","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9131459","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c01510","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01510","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.1c01510","source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2415395197","display_name":null,"funder_award_id":"HDTRA1036045","funder_id":"https://openalex.org/F4320332186","funder_display_name":"Defense Threat Reduction Agency"}],"funders":[{"id":"https://openalex.org/F4320332186","display_name":"Defense Threat Reduction Agency","ror":"https://ror.org/04tz64554"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W4224291667.pdf"},"referenced_works_count":51,"referenced_works":["https://openalex.org/W1497260480","https://openalex.org/W1549948336","https://openalex.org/W1606947757","https://openalex.org/W1832693441","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1993285168","https://openalex.org/W2003356525","https://openalex.org/W2009423060","https://openalex.org/W2012084558","https://openalex.org/W2015214828","https://openalex.org/W2027423337","https://openalex.org/W2028629022","https://openalex.org/W2030286884","https://openalex.org/W2079159737","https://openalex.org/W2102377211","https://openalex.org/W2105668062","https://openalex.org/W2108257090","https://openalex.org/W2128983966","https://openalex.org/W2134967712","https://openalex.org/W2148512505","https://openalex.org/W2152523334","https://openalex.org/W2161387630","https://openalex.org/W2162657556","https://openalex.org/W2175254512","https://openalex.org/W2274656763","https://openalex.org/W2560609797","https://openalex.org/W2580163839","https://openalex.org/W2765193379","https://openalex.org/W2767055120","https://openalex.org/W2792505596","https://openalex.org/W2801595722","https://openalex.org/W2893435209","https://openalex.org/W2895884529","https://openalex.org/W2898210859","https://openalex.org/W2902812092","https://openalex.org/W2964206522","https://openalex.org/W2980234582","https://openalex.org/W2997160604","https://openalex.org/W3007643904","https://openalex.org/W3014067025","https://openalex.org/W3023760352","https://openalex.org/W3043660595","https://openalex.org/W3082411326","https://openalex.org/W3135935512","https://openalex.org/W3162155458","https://openalex.org/W3168430821","https://openalex.org/W3177567251","https://openalex.org/W3187647935","https://openalex.org/W3199732548","https://openalex.org/W3200793506"],"related_works":["https://openalex.org/W2089188080","https://openalex.org/W2109587698","https://openalex.org/W3200294295","https://openalex.org/W2138402460","https://openalex.org/W2136513242","https://openalex.org/W2336040088","https://openalex.org/W4245963358","https://openalex.org/W1983376893","https://openalex.org/W2096740407","https://openalex.org/W3139160032"],"abstract_inverted_index":{"High":[0],"Resolution":[1],"Image":[2],"Download":[3],"MS":[4],"PowerPoint":[5],"Slide":[6],"The":[7],"identification":[8],"of":[9,101,134],"promising":[10],"lead":[11,53],"compounds":[12],"showing":[13],"pharmacological":[14],"activities":[15],"toward":[16],"a":[17,111],"biological":[18],"target":[19,202],"is":[20],"essential":[21,46],"in":[22,31,48,67],"early":[23],"stage":[24],"drug":[25],"discovery.":[26],"With":[27],"the":[28,58,76,126,132,144,189,206,211],"recent":[29],"increase":[30],"available":[32],"small-molecule":[33],"databases,":[34],"virtual":[35,193],"high-throughput":[36,194],"screening":[37,69,195],"using":[38,188],"physics-based":[39],"molecular":[40],"docking":[41,61,89,102,186,212],"has":[42],"emerged":[43],"as":[44],"an":[45,118,161,173],"tool":[47],"assisting":[49],"fast":[50],"and":[51,55,70,94,117,151,172],"cost-efficient":[52],"discovery":[54],"optimization.":[56],"However,":[57],"best":[59],"scored":[60],"poses":[62,90,187],"are":[63],"often":[64],"suboptimal,":[65],"resulting":[66],"incorrect":[68],"chemical":[71],"property":[72],"calculation.":[73],"We":[74,130],"address":[75],"pose":[77],"classification":[78,100],"problem":[79],"by":[80],"leveraging":[81],"data-driven":[82],"machine":[83],"learning":[84],"approaches":[85],"to":[86,196,205],"identify":[87,197],"correct":[88],"from":[91,167],"AutoDock":[92],"Vina":[93],"Glide":[95],"screens.":[96],"To":[97],"enable":[98],"effective":[99],"poses,":[103],"we":[104],"present":[105],"two":[106],"convolutional":[107,113],"neural":[108,114],"network":[109,115,122],"approaches:":[110],"three-dimensional":[112],"(3D-CNN)":[116],"attention-based":[119],"point":[120],"cloud":[121],"(PCN)":[123],"trained":[124],"on":[125,138,210],"PDBbind":[127,146],"refined":[128],"set.":[129,178],"demonstrate":[131],"effectiveness":[133],"our":[135],"proposed":[136,190],"classifiers":[137,191],"multiple":[139],"evaluation":[140],"data":[141,149,164,177],"sets":[142],"including":[143,160],"standard":[145],"CASF-2016":[147],"benchmark":[148],"set":[150,165],"various":[152],"compound":[153],"libraries":[154],"with":[155],"structurally":[156],"different":[157],"protein":[158,203],"targets":[159],"ion":[162],"channel":[163],"extracted":[166],"Protein":[168],"Data":[169],"Bank":[170],"(PDB)":[171],"in-house":[174],"KCa3.1":[175],"inhibitor":[176],"Our":[179],"experiments":[180],"show":[181],"that":[182],"excluding":[183],"false":[184],"positive":[185],"improves":[192],"novel":[198],"molecules":[199],"against":[200],"each":[201],"compared":[204],"initial":[207],"screen":[208],"based":[209],"scores.":[213]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":5},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}