{"id":"https://openalex.org/W2961010564","doi":"https://doi.org/10.1021/acs.jcim.9b00383","title":"Getting Docking into Shape Using Negative Image-Based Rescoring","display_name":"Getting Docking into Shape Using Negative Image-Based Rescoring","publication_year":2019,"publication_date":"2019-07-10","ids":{"openalex":"https://openalex.org/W2961010564","doi":"https://doi.org/10.1021/acs.jcim.9b00383","mag":"2961010564","pmid":"https://pubmed.ncbi.nlm.nih.gov/31290660"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00383","pdf_url":null,"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","license_id":"https://openalex.org/licenses/cc-by","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://doi.org/10.1021/acs.jcim.9b00383","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5072889480","display_name":"Sami T. Kurkinen","orcid":"https://orcid.org/0000-0003-2515-7429"},"institutions":[{"id":"https://openalex.org/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Sami T. Kurkinen","raw_affiliation_strings":["Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024030912","display_name":"Sakari L\u00e4tti","orcid":"https://orcid.org/0000-0002-4132-8745"},"institutions":[{"id":"https://openalex.org/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Sakari L\u00e4tti","raw_affiliation_strings":["Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090456130","display_name":"Olli T. Pentik\u00e4inen","orcid":"https://orcid.org/0000-0001-7188-4016"},"institutions":[{"id":"https://openalex.org/I155660961","display_name":"University of Turku","ror":"https://ror.org/05vghhr25","country_code":"FI","type":"education","lineage":["https://openalex.org/I155660961"]}],"countries":["FI"],"is_corresponding":false,"raw_author_name":"Olli T. Pentik\u00e4inen","raw_affiliation_strings":["Aurlide Ltd., FI-21420 Lieto, Finland","Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland"],"raw_orcid":"https://orcid.org/0000-0001-7188-4016","affiliations":[{"raw_affiliation_string":"Aurlide Ltd., FI-21420 Lieto, Finland","institution_ids":[]},{"raw_affiliation_string":"Institute of Biomedicine, Kiinamyllynkatu 10, Integrative Physiology and Pharmacy, University of Turku, FI-20520 Turku, Finland","institution_ids":["https://openalex.org/I155660961"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5040690797","display_name":"Pekka A. Postila","orcid":"https://orcid.org/0000-0002-2947-7991"},"institutions":[{"id":"https://openalex.org/I94722563","display_name":"University of Jyv\u00e4skyl\u00e4","ror":"https://ror.org/05n3dz165","country_code":"FI","type":"education","lineage":["https://openalex.org/I94722563"]}],"countries":["FI"],"is_corresponding":true,"raw_author_name":"Pekka A. Postila","raw_affiliation_strings":["Department of Biological and Environmental Science, University of Jyvaskyla, P.O. Box 35, FI-40014 Jyvaskyla, Finland"],"raw_orcid":"https://orcid.org/0000-0002-2947-7991","affiliations":[{"raw_affiliation_string":"Department of Biological and Environmental Science, University of Jyvaskyla, P.O. Box 35, FI-40014 Jyvaskyla, Finland","institution_ids":["https://openalex.org/I94722563"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5040690797"],"corresponding_institution_ids":["https://openalex.org/I94722563"],"apc_list":null,"apc_paid":null,"fwci":4.1993,"has_fulltext":true,"cited_by_count":34,"citation_normalized_percentile":{"value":0.94650175,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"59","issue":"8","first_page":"3584","last_page":"3599"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"subfield":{"id":"https://openalex.org/subfields/1703","display_name":"Computational Theory and Mathematics"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9930999875068665,"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9593999981880188,"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":0.8402286767959595},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.8075301647186279},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.7730668187141418},{"id":"https://openalex.org/keywords/dock","display_name":"DOCK","score":0.7447852492332458},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.711272656917572},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.486042320728302},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.4623158872127533},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4346909523010254},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.19940781593322754},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13243511319160461},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.09726560115814209}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8402286767959595},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8075301647186279},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.7730668187141418},{"id":"https://openalex.org/C93073132","wikidata":"https://www.wikidata.org/wiki/Q24726581","display_name":"DOCK","level":2,"score":0.7447852492332458},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.711272656917572},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.486042320728302},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4623158872127533},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4346909523010254},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.19940781593322754},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13243511319160461},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.09726560115814209},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"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},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","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":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking 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":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.9b00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00383","pdf_url":null,"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:31290660","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31290660","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:jyx.jyu.fi:123456789/65419","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00383\"","pdf_url":"http://urn.fi/URN:NBN:fi:jyu-201909044022","source":{"id":"https://openalex.org/S4306400563","display_name":"Jyv\u00e4skyl\u00e4 University Digital Archive (University of Jyv\u00e4skyl\u00e4)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I94722563","host_organization_name":"University of Jyv\u00e4skyl\u00e4","host_organization_lineage":["https://openalex.org/I94722563"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"A1"},{"id":"pmh:oai:europepmc.org:5711173","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6750746","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.9b00383","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00383","pdf_url":null,"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","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.7599999904632568}],"awards":[],"funders":[{"id":"https://openalex.org/F4320321726","display_name":"Suomen Kulttuurirahasto","ror":"https://ror.org/027xav248"},{"id":"https://openalex.org/F4320323313","display_name":"Turun Yliopisto","ror":"https://ror.org/05vghhr25"},{"id":"https://openalex.org/F4320331826","display_name":"Turun Yliopistos\u00e4\u00e4ti\u00f6","ror":null},{"id":"https://openalex.org/F4320332222","display_name":"University of Illinois at Urbana-Champaign","ror":"https://ror.org/047426m28"},{"id":"https://openalex.org/F4320337441","display_name":"Beckman Institute for Advanced Science and Technology, University of Illinois, Urbana-Champaign","ror":"https://ror.org/047426m28"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":97,"referenced_works":["https://openalex.org/W572249369","https://openalex.org/W1606947757","https://openalex.org/W1792751107","https://openalex.org/W1953754155","https://openalex.org/W1968319881","https://openalex.org/W1972148009","https://openalex.org/W1979966120","https://openalex.org/W1980949045","https://openalex.org/W1981185254","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1988437166","https://openalex.org/W1989856356","https://openalex.org/W1993403967","https://openalex.org/W2006420867","https://openalex.org/W2008280409","https://openalex.org/W2009423060","https://openalex.org/W2009828755","https://openalex.org/W2010471052","https://openalex.org/W2015306540","https://openalex.org/W2020288705","https://openalex.org/W2024311391","https://openalex.org/W2025458374","https://openalex.org/W2026141986","https://openalex.org/W2027065525","https://openalex.org/W2028010162","https://openalex.org/W2028629022","https://openalex.org/W2029667189","https://openalex.org/W2030112295","https://openalex.org/W2037167896","https://openalex.org/W2040496005","https://openalex.org/W2042110087","https://openalex.org/W2042572511","https://openalex.org/W2050456292","https://openalex.org/W2051606505","https://openalex.org/W2052797854","https://openalex.org/W2060284524","https://openalex.org/W2060341378","https://openalex.org/W2064572456","https://openalex.org/W2064922889","https://openalex.org/W2067585204","https://openalex.org/W2068017935","https://openalex.org/W2071717945","https://openalex.org/W2078182626","https://openalex.org/W2079391392","https://openalex.org/W2079953901","https://openalex.org/W2084550263","https://openalex.org/W2093426296","https://openalex.org/W2096541451","https://openalex.org/W2103794058","https://openalex.org/W2105668062","https://openalex.org/W2112845321","https://openalex.org/W2115339329","https://openalex.org/W2119774957","https://openalex.org/W2120898782","https://openalex.org/W2120993382","https://openalex.org/W2121895929","https://openalex.org/W2127290087","https://openalex.org/W2128332459","https://openalex.org/W2130479394","https://openalex.org/W2131290017","https://openalex.org/W2132629607","https://openalex.org/W2134967712","https://openalex.org/W2137825366","https://openalex.org/W2152630148","https://openalex.org/W2152964937","https://openalex.org/W2157825442","https://openalex.org/W2164088236","https://openalex.org/W2165526004","https://openalex.org/W2167041509","https://openalex.org/W2169678694","https://openalex.org/W2170969811","https://openalex.org/W2191053675","https://openalex.org/W2222589778","https://openalex.org/W2280552799","https://openalex.org/W2296575546","https://openalex.org/W2317863386","https://openalex.org/W2334483166","https://openalex.org/W2440823401","https://openalex.org/W2489106039","https://openalex.org/W2509519298","https://openalex.org/W2527524217","https://openalex.org/W2527541313","https://openalex.org/W2536259549","https://openalex.org/W2549286116","https://openalex.org/W2578119541","https://openalex.org/W2620998958","https://openalex.org/W2742394249","https://openalex.org/W2774738748","https://openalex.org/W2793106526","https://openalex.org/W2808576380","https://openalex.org/W2883470891","https://openalex.org/W2900457624","https://openalex.org/W2916818829","https://openalex.org/W2918239264","https://openalex.org/W2948298510","https://openalex.org/W4255744017"],"related_works":["https://openalex.org/W4393853640","https://openalex.org/W2167041509","https://openalex.org/W4393450381","https://openalex.org/W4282913408","https://openalex.org/W2089188080","https://openalex.org/W2100436540","https://openalex.org/W2058674645","https://openalex.org/W2300502530","https://openalex.org/W2336040088","https://openalex.org/W2149658535"],"abstract_inverted_index":{"The":[0,46,67],"failure":[1],"of":[2,41,64,82,95],"default":[3,146],"scoring":[4,148],"functions":[5],"to":[6,54,106],"ensure":[7],"virtual":[8,160],"screening":[9,161],"enrichment":[10],"is":[11,70,99,117,156],"a":[12,38,62],"persistent":[13],"problem":[14],"for":[15,158],"the":[16,56,74,79,83,91,96,103,108,113,139,145,154],"molecular":[17],"docking":[18,58,76,110,122,147],"algorithms":[19],"used":[20,101],"in":[21,102],"structure-based":[22],"drug":[23,65],"discovery.":[24],"To":[25],"remedy":[26],"this":[27],"problem,":[28],"elaborate":[29],"rescoring":[30,49],"and":[31,44,93,130,150],"postprocessing":[32],"schemes":[33],"have":[34],"been":[35,52],"developed":[36],"with":[37,61,119],"varying":[39],"degree":[40],"success,":[42],"specificity,":[43],"cost.":[45],"negative":[47,80],"image-based":[48],"(R-NiB)":[50],"has":[51],"shown":[53],"improve":[55],"flexible":[57],"performance":[59],"markedly":[60],"variety":[63],"targets.":[66],"yield":[68],"improvement":[69],"achieved":[71],"by":[72],"comparing":[73],"alternative":[75],"poses":[77],"against":[78],"image":[81],"target":[84],"protein's":[85],"ligand-binding":[86],"cavity.":[87],"In":[88],"other":[89],"words,":[90],"shape":[92],"electrostatics":[94],"binding":[97],"pocket":[98],"directly":[100],"similarity":[104],"comparison":[105],"rank":[107],"explicit":[109],"poses.":[111],"Here,":[112],"PANTHER/ShaEP-based":[114],"R-NiB":[115,143],"methodology":[116,155],"tested":[118],"six":[120],"popular":[121],"softwares,":[123],"including":[124],"GLIDE,":[125],"PLANTS,":[126],"GOLD,":[127],"DOCK,":[128],"AUTODOCK,":[129],"AUTODOCK":[131],"VINA,":[132],"using":[133],"five":[134],"validated":[135],"benchmark":[136],"sets.":[137],"Overall,":[138],"results":[140],"indicate":[141],"that":[142,153],"outperforms":[144],"consistently":[149],"inexpensively,":[151],"demonstrating":[152],"ready":[157],"wide-scale":[159],"usage.":[162]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":4},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":4},{"year":2021,"cited_by_count":11},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}