{"id":"https://openalex.org/W3168430821","doi":"https://doi.org/10.1186/s13321-021-00522-2","title":"GNINA 1.0: molecular docking with deep learning","display_name":"GNINA 1.0: molecular docking with deep learning","publication_year":2021,"publication_date":"2021-06-09","ids":{"openalex":"https://openalex.org/W3168430821","doi":"https://doi.org/10.1186/s13321-021-00522-2","mag":"3168430821","pmid":"https://pubmed.ncbi.nlm.nih.gov/34108002"},"language":"en","primary_location":{"id":"doi:10.1186/s13321-021-00522-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00522-2","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-021-00522-2","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-021-00522-2","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5035098555","display_name":"Andrew T. McNutt","orcid":"https://orcid.org/0000-0001-6497-6019"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Andrew T. McNutt","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069398964","display_name":"Paul Francoeur","orcid":"https://orcid.org/0000-0002-1440-567X"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Paul Francoeur","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5016226933","display_name":"Rishal Aggarwal","orcid":"https://orcid.org/0000-0001-7062-2583"},"institutions":[{"id":"https://openalex.org/I64189192","display_name":"International Institute of Information Technology, Hyderabad","ror":"https://ror.org/05f11g639","country_code":"IN","type":"education","lineage":["https://openalex.org/I64189192"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Rishal Aggarwal","raw_affiliation_strings":["Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, 500 032, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Computational Natural Sciences and Bioinformatics, International Institute of Information Technology, Hyderabad, 500 032, India","institution_ids":["https://openalex.org/I64189192"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109282775","display_name":"Tomohide Masuda","orcid":null},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Tomohide Masuda","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088968408","display_name":"Rocco Meli","orcid":"https://orcid.org/0000-0002-2845-3410"},"institutions":[{"id":"https://openalex.org/I40120149","display_name":"University of Oxford","ror":"https://ror.org/052gg0110","country_code":"GB","type":"education","lineage":["https://openalex.org/I40120149"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Rocco Meli","raw_affiliation_strings":["Department of Biochemistry, University of Oxford, Oxford, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Biochemistry, University of Oxford, Oxford, United Kingdom","institution_ids":["https://openalex.org/I40120149"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072290354","display_name":"Matthew Ragoza","orcid":"https://orcid.org/0000-0002-1412-4886"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew Ragoza","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091914674","display_name":"Jocelyn Sunseri","orcid":"https://orcid.org/0000-0002-9043-6267"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jocelyn Sunseri","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040700924","display_name":"David Ryan Koes","orcid":"https://orcid.org/0000-0002-6892-6614"},"institutions":[{"id":"https://openalex.org/I170201317","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305","country_code":"US","type":"education","lineage":["https://openalex.org/I170201317"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David Ryan Koes","raw_affiliation_strings":["Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA. dkoes@pitt.edu","Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA"],"raw_orcid":"https://orcid.org/0000-0002-6892-6614","affiliations":[{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA. dkoes@pitt.edu","institution_ids":["https://openalex.org/I170201317"]},{"raw_affiliation_string":"Department of Computational and Systems Biology, University of Pittsburgh, Pittsburgh, PA, USA","institution_ids":["https://openalex.org/I170201317"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":8,"corresponding_author_ids":["https://openalex.org/A5035098555"],"corresponding_institution_ids":["https://openalex.org/I170201317"],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":66.2006,"has_fulltext":true,"cited_by_count":766,"citation_normalized_percentile":{"value":0.99951027,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"13","issue":"1","first_page":"43","last_page":"43"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9995999932289124,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9557999968528748,"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9301000237464905,"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/docking","display_name":"Docking (animal)","score":0.8327217102050781},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.7093544602394104},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6690781116485596},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.4719274044036865},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.47180619835853577},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.4208899140357971},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3717271089553833},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.37144652009010315},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.22870612144470215},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.21366465091705322},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.1770327091217041},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.14951282739639282},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10045966506004333},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0879112184047699}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8327217102050781},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.7093544602394104},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6690781116485596},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.4719274044036865},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.47180619835853577},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.4208899140357971},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3717271089553833},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.37144652009010315},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.22870612144470215},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.21366465091705322},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.1770327091217041},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.14951282739639282},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10045966506004333},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0879112184047699},{"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},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.1186/s13321-021-00522-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00522-2","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-021-00522-2","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},{"id":"pmid:34108002","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34108002","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 cheminformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:0acbd65d6e0e448cb2dda39d3167906b","is_oa":true,"landing_page_url":"https://doaj.org/article/0acbd65d6e0e448cb2dda39d3167906b","pdf_url":null,"source":{"id":"https://openalex.org/S112646816","display_name":"SHILAP Revista de lepidopterolog\u00eda","issn_l":"0300-5267","issn":["0300-5267","2340-4078"],"is_oa":true,"is_in_doaj":true,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"journal"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Cheminformatics, Vol 13, Iss 1, Pp 1-20 (2021)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8191141","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8191141","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Cheminform","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s13321-021-00522-2","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-021-00522-2","pdf_url":"https://jcheminf.biomedcentral.com/track/pdf/10.1186/s13321-021-00522-2","source":{"id":"https://openalex.org/S180838163","display_name":"Journal of Cheminformatics","issn_l":"1758-2946","issn":["1758-2946"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Cheminformatics","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G2544378170","display_name":"Combining Machine Learning with Molecular Dynamics to improve rapid protein-ligand predictions","funder_award_id":"BB/S50760X/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"},{"id":"https://openalex.org/G5052034604","display_name":null,"funder_award_id":"R01GM108340","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G8025214070","display_name":null,"funder_award_id":"BB/MO11224/1","funder_id":"https://openalex.org/F4320334629","funder_display_name":"Biotechnology and Biological Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320310174","display_name":"University of Pittsburgh","ror":"https://ror.org/01an3r305"},{"id":"https://openalex.org/F4320320290","display_name":"University of Oxford","ror":"https://ror.org/052gg0110"},{"id":"https://openalex.org/F4320332167","display_name":"Directorate for Biological Sciences","ror":"https://ror.org/001xhss06"},{"id":"https://openalex.org/F4320333934","display_name":"Center for Research Computing, University of Pittsburgh","ror":null},{"id":"https://openalex.org/F4320334629","display_name":"Biotechnology and Biological Sciences Research Council","ror":"https://ror.org/00cwqg982"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3168430821.pdf","grobid_xml":"https://content.openalex.org/works/W3168430821.grobid-xml"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W255996521","https://openalex.org/W1534477342","https://openalex.org/W1605578858","https://openalex.org/W1830364214","https://openalex.org/W1950993160","https://openalex.org/W1966998052","https://openalex.org/W1974324284","https://openalex.org/W1974645077","https://openalex.org/W1986240377","https://openalex.org/W2012084558","https://openalex.org/W2020372058","https://openalex.org/W2028629022","https://openalex.org/W2030286884","https://openalex.org/W2031153203","https://openalex.org/W2049185580","https://openalex.org/W2073021822","https://openalex.org/W2092285329","https://openalex.org/W2123681603","https://openalex.org/W2128332459","https://openalex.org/W2130479394","https://openalex.org/W2134967712","https://openalex.org/W2136923066","https://openalex.org/W2145682943","https://openalex.org/W2148512505","https://openalex.org/W2155893237","https://openalex.org/W2158534713","https://openalex.org/W2163498131","https://openalex.org/W2169678694","https://openalex.org/W2171656814","https://openalex.org/W2204695023","https://openalex.org/W2388080941","https://openalex.org/W2526925775","https://openalex.org/W2583907533","https://openalex.org/W2587598315","https://openalex.org/W2618530766","https://openalex.org/W2733638363","https://openalex.org/W2774371249","https://openalex.org/W2781821160","https://openalex.org/W2784213390","https://openalex.org/W2794434752","https://openalex.org/W2810986024","https://openalex.org/W2895884529","https://openalex.org/W2902812092","https://openalex.org/W2912171584","https://openalex.org/W2919115771","https://openalex.org/W2949504121","https://openalex.org/W2984249386","https://openalex.org/W2985816842","https://openalex.org/W2997160604","https://openalex.org/W3082411326","https://openalex.org/W3092652809","https://openalex.org/W3094819759","https://openalex.org/W3100704554","https://openalex.org/W3102943483","https://openalex.org/W3104705366","https://openalex.org/W3194618792","https://openalex.org/W3209764902","https://openalex.org/W3214265314","https://openalex.org/W4250830547","https://openalex.org/W6600466347","https://openalex.org/W6725075308"],"related_works":["https://openalex.org/W2336040088","https://openalex.org/W2136513242","https://openalex.org/W2058674645","https://openalex.org/W2766845742","https://openalex.org/W4385073511","https://openalex.org/W2057846043","https://openalex.org/W3199423294","https://openalex.org/W1594539819","https://openalex.org/W3113038228","https://openalex.org/W2007257620"],"abstract_inverted_index":{"Molecular":[0],"docking":[1,24,45,73,220],"computationally":[2],"predicts":[3],"the":[4,29,39,43,83,88,124,137,156,160,193,199,205],"conformation":[5],"of":[6,21,31,42,51,65,85,178,208],"a":[7,13,18,57,118,218],"small":[8],"molecule":[9],"when":[10,106,136,155],"binding":[11,110,138,161,201],"to":[12,71,102,122,146,151,167,172,181,198],"receptor.":[14],"Scoring":[15],"functions":[16],"are":[17],"vital":[19],"piece":[20],"any":[22],"molecular":[23,219],"pipeline":[25],"as":[26,56,80,217],"they":[27],"determine":[28],"fitness":[30],"sampled":[32],"poses.":[33],"Here":[34],"we":[35],"describe":[36],"and":[37,75,133,148,154,169,184,186],"evaluate":[38],"1.0":[40,70,206],"release":[41],"Gnina":[44,69],"software,":[46],"which":[47],"utilizes":[48],"an":[49,63,211],"ensemble":[50,177],"convolutional":[52],"neural":[53],"networks":[54],"(CNNs)":[55],"scoring":[58,105,120,130],"function.":[59],"We":[60,203],"also":[61],"explore":[62],"array":[64],"parameter":[66],"values":[67],"for":[68,215],"optimize":[72],"performance":[74],"computational":[76],"cost.":[77],"Docking":[78],"performance,":[79],"evaluated":[81],"by":[82],"percentage":[84],"targets":[86],"where":[87],"top":[89],"pose":[90],"is":[91,100,140],"better":[92],"than":[93],"2\u00c5":[94],"root":[95,194],"mean":[96,195],"square":[97,196],"deviation":[98,197],"(Top1),":[99],"compared":[101],"AutoDock":[103,128],"Vina":[104,129],"utilizing":[107,117],"explicitly":[108],"defined":[109,141],"pockets":[111],"or":[112],"whole":[113,157],"protein":[114,158],"docking.":[115],"GNINA,":[116],"CNN":[119],"function":[121],"rescore":[123],"output":[125],"poses,":[126],"outperforms":[127],"on":[131],"redocking":[132],"cross-docking":[134],"tasks":[135],"pocket":[139,162],"(Top1":[142,163],"increases":[143,164],"from":[144,149,165,170],"58%":[145],"73%":[147],"27%":[150],"37%,":[152],"respectively)":[153],"defines":[159],"31%":[166],"38%":[168],"12%":[171],"16%,":[173],"respectively).":[174],"The":[175],"derived":[176],"CNNs":[179],"generalizes":[180],"unseen":[182],"proteins":[183],"ligands":[185],"produces":[187],"scores":[188],"that":[189],"correlate":[190],"well":[191],"with":[192],"known":[200],"pose.":[202],"provide":[204],"version":[207],"GNINA":[209],"under":[210],"open":[212],"source":[213],"license":[214],"use":[216],"tool":[221],"at":[222],"https://github.com/gnina/gnina":[223],".":[224]},"counts_by_year":[{"year":2026,"cited_by_count":84},{"year":2025,"cited_by_count":249},{"year":2024,"cited_by_count":174},{"year":2023,"cited_by_count":186},{"year":2022,"cited_by_count":57},{"year":2021,"cited_by_count":16}],"updated_date":"2026-05-05T08:41:31.759640","created_date":"2025-10-10T00:00:00"}