{"id":"https://openalex.org/W3208515103","doi":"https://doi.org/10.1021/acs.jcim.1c01334","title":"DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design","display_name":"DOCKSTRING: Easy Molecular Docking Yields Better Benchmarks for Ligand Design","publication_year":2022,"publication_date":"2022-07-18","ids":{"openalex":"https://openalex.org/W3208515103","doi":"https://doi.org/10.1021/acs.jcim.1c01334","mag":"3208515103","pmid":"https://pubmed.ncbi.nlm.nih.gov/35849793"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c01334","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01334","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":"review","indexed_in":["crossref","datacite","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://doi.org/10.1021/acs.jcim.1c01334","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5040905263","display_name":"Miguel Garc\u00eda-Orteg\u00f3n","orcid":"https://orcid.org/0000-0003-4372-4706"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Miguel Garc\u00eda-Orteg\u00f3n","raw_affiliation_strings":["Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Rd., Cambridge CB3 0WB, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0003-4372-4706","affiliations":[{"raw_affiliation_string":"Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Rd., Cambridge CB3 0WB, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5029396252","display_name":"Gregor N. C. Simm","orcid":"https://orcid.org/0000-0001-6815-352X"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Gregor N. C. Simm","raw_affiliation_strings":["Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-6815-352X","affiliations":[{"raw_affiliation_string":"Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025714860","display_name":"Austin Tripp","orcid":"https://orcid.org/0000-0002-0138-7740"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Austin J. Tripp","raw_affiliation_strings":["Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-0138-7740","affiliations":[{"raw_affiliation_string":"Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102890597","display_name":"Jos\u00e9 Miguel Hern\u00e1ndez-Lobato","orcid":"https://orcid.org/0000-0001-7610-949X"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jos\u00e9 Miguel Hern\u00e1ndez-Lobato","raw_affiliation_strings":["Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0001-7610-949X","affiliations":[{"raw_affiliation_string":"Department of Engineering, University of Cambridge, Trumpington St., Cambridge CB2 1PZ, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5026643759","display_name":"Andreas Bender","orcid":"https://orcid.org/0000-0002-6683-7546"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Andreas Bender","raw_affiliation_strings":["Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Rd., Cambridge CB2 1EW, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-6683-7546","affiliations":[{"raw_affiliation_string":"Yusuf Hamied Department of Chemistry, University of Cambridge, Lensfield Rd., Cambridge CB2 1EW, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5086894545","display_name":"Sergio Bacallado","orcid":"https://orcid.org/0000-0002-7193-6450"},"institutions":[{"id":"https://openalex.org/I241749","display_name":"University of Cambridge","ror":"https://ror.org/013meh722","country_code":"GB","type":"education","lineage":["https://openalex.org/I241749"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Sergio Bacallado","raw_affiliation_strings":["Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Rd., Cambridge CB3 0WB, United Kingdom"],"raw_orcid":"https://orcid.org/0000-0002-7193-6450","affiliations":[{"raw_affiliation_string":"Statistical Laboratory, Centre for Mathematical Sciences, University of Cambridge, Wilberforce Rd., Cambridge CB3 0WB, United Kingdom","institution_ids":["https://openalex.org/I241749"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5040905263","https://openalex.org/A5086894545"],"corresponding_institution_ids":["https://openalex.org/I241749"],"apc_list":null,"apc_paid":null,"fwci":15.3713,"has_fulltext":false,"cited_by_count":117,"citation_normalized_percentile":{"value":0.99336154,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":"62","issue":"15","first_page":"3486","last_page":"3502"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9962999820709229,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9839000105857849,"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":0.7658075094223022},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7092874050140381},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.667633056640625},{"id":"https://openalex.org/keywords/python","display_name":"Python (programming language)","score":0.6439288854598999},{"id":"https://openalex.org/keywords/protein\u2013ligand-docking","display_name":"Protein\u2013ligand docking","score":0.5751648545265198},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5724177360534668},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.3992316722869873},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3771030604839325},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3743534982204437},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3312188386917114},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2324100136756897},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.13435044884681702},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1104506254196167}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7658075094223022},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7092874050140381},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.667633056640625},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.6439288854598999},{"id":"https://openalex.org/C77319485","wikidata":"https://www.wikidata.org/wiki/Q7251520","display_name":"Protein\u2013ligand docking","level":4,"score":0.5751648545265198},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5724177360534668},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.3992316722869873},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3771030604839325},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3743534982204437},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3312188386917114},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2324100136756897},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.13435044884681702},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1104506254196167},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"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":"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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":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.1c01334","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01334","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:35849793","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35849793","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:pubmedcentral.nih.gov:9364321","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9364321","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 Chem Inf Model","raw_type":"Text"},{"id":"pmh:oai:www.repository.cam.ac.uk:1810/340273","is_oa":true,"landing_page_url":"https://www.repository.cam.ac.uk/handle/1810/340273","pdf_url":null,"source":{"id":"https://openalex.org/S4306401777","display_name":"Apollo (University of Cambridge)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I241749","host_organization_name":"University of Cambridge","host_organization_lineage":["https://openalex.org/I241749"],"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":"nlmid: 101230060","raw_type":"Article"},{"id":"doi:10.17863/cam.87699","is_oa":true,"landing_page_url":"https://doi.org/10.17863/cam.87699","pdf_url":null,"source":{"id":"https://openalex.org/S7407050737","display_name":"Apollo","issn_l":null,"issn":[],"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":null,"is_accepted":false,"is_published":null,"raw_source_name":null,"raw_type":"article-journal"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.1c01334","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c01334","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":[{"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3","score":0.6200000047683716}],"awards":[{"id":"https://openalex.org/G2465893628","display_name":"Peta-5: A National Facility for Petascale Data Intensive Computation and Analytics","funder_award_id":"EP/P020259/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G459490038","display_name":"Development of a fluorine-18 radiopharmaceutical to enhance and establish adrenal imaging by positron emission tomography","funder_award_id":"MR/P01710X/1","funder_id":"https://openalex.org/F4320334626","funder_display_name":"Medical Research Council"},{"id":"https://openalex.org/G4643733686","display_name":null,"funder_award_id":"MR/P01710X/1","funder_id":"https://openalex.org/F4320334626","funder_display_name":"Medical Research Council"},{"id":"https://openalex.org/G5287762732","display_name":null,"funder_award_id":"EP/V023756/1","funder_id":"https://openalex.org/F4320317598","funder_display_name":"Turing Foundation"},{"id":"https://openalex.org/G5368029276","display_name":null,"funder_award_id":"EP/P020259/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G6738147560","display_name":"Turing AI Fellowship: Machine Learning for Molecular Design","funder_award_id":"EP/V023756/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7504734382","display_name":null,"funder_award_id":"EP/V023756/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320307874","display_name":"Wellcome","ror":"https://ror.org/029chgv08"},{"id":"https://openalex.org/F4320317598","display_name":"Turing Foundation","ror":"https://ror.org/02bq4xp81"},{"id":"https://openalex.org/F4320334626","display_name":"Medical Research Council","ror":"https://ror.org/03x94j517"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320334632","display_name":"Science and Technology Facilities Council","ror":"https://ror.org/057g20z61"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":118,"referenced_works":["https://openalex.org/W137285897","https://openalex.org/W1510052597","https://openalex.org/W1554944419","https://openalex.org/W1678356000","https://openalex.org/W1726806267","https://openalex.org/W1746819321","https://openalex.org/W1891334654","https://openalex.org/W1968319881","https://openalex.org/W1981276685","https://openalex.org/W1982346259","https://openalex.org/W1986240377","https://openalex.org/W1988037271","https://openalex.org/W1989221709","https://openalex.org/W2003494512","https://openalex.org/W2008517160","https://openalex.org/W2015461838","https://openalex.org/W2017254234","https://openalex.org/W2027482274","https://openalex.org/W2034549041","https://openalex.org/W2036116730","https://openalex.org/W2042129725","https://openalex.org/W2043794217","https://openalex.org/W2050972073","https://openalex.org/W2053717624","https://openalex.org/W2059005989","https://openalex.org/W2060531713","https://openalex.org/W2081301924","https://openalex.org/W2101234009","https://openalex.org/W2105668062","https://openalex.org/W2134967712","https://openalex.org/W2135732933","https://openalex.org/W2141528038","https://openalex.org/W2144829836","https://openalex.org/W2147421370","https://openalex.org/W2147993766","https://openalex.org/W2169678694","https://openalex.org/W2170146596","https://openalex.org/W2192203593","https://openalex.org/W2206437677","https://openalex.org/W2214665483","https://openalex.org/W2244785476","https://openalex.org/W2267520918","https://openalex.org/W2295598076","https://openalex.org/W2320034101","https://openalex.org/W2330799739","https://openalex.org/W2427488240","https://openalex.org/W2486095760","https://openalex.org/W2578119541","https://openalex.org/W2583907533","https://openalex.org/W2593632281","https://openalex.org/W2594183968","https://openalex.org/W2606780347","https://openalex.org/W2610148085","https://openalex.org/W2625283692","https://openalex.org/W2726704823","https://openalex.org/W2785023044","https://openalex.org/W2787894218","https://openalex.org/W2794211762","https://openalex.org/W2794867021","https://openalex.org/W2900090807","https://openalex.org/W2900694120","https://openalex.org/W2902415322","https://openalex.org/W2902812092","https://openalex.org/W2912171584","https://openalex.org/W2913351693","https://openalex.org/W2914542247","https://openalex.org/W2918239264","https://openalex.org/W2937307539","https://openalex.org/W2951665052","https://openalex.org/W2953128081","https://openalex.org/W2963190151","https://openalex.org/W2963521729","https://openalex.org/W2968734407","https://openalex.org/W2969325194","https://openalex.org/W2972741532","https://openalex.org/W2975047661","https://openalex.org/W2981104283","https://openalex.org/W2999905431","https://openalex.org/W3010016408","https://openalex.org/W3020257619","https://openalex.org/W3027975282","https://openalex.org/W3030948478","https://openalex.org/W3039085085","https://openalex.org/W3040059591","https://openalex.org/W3044695055","https://openalex.org/W3045928028","https://openalex.org/W3094640617","https://openalex.org/W3094686696","https://openalex.org/W3095252918","https://openalex.org/W3097145107","https://openalex.org/W3099760900","https://openalex.org/W3102476541","https://openalex.org/W3103090211","https://openalex.org/W3103608360","https://openalex.org/W3104705366","https://openalex.org/W3106485522","https://openalex.org/W3111168552","https://openalex.org/W3112474878","https://openalex.org/W3113150977","https://openalex.org/W3116626020","https://openalex.org/W3116865743","https://openalex.org/W3128067841","https://openalex.org/W3130005562","https://openalex.org/W3133989558","https://openalex.org/W3158331815","https://openalex.org/W3159177617","https://openalex.org/W3159598019","https://openalex.org/W3161000998","https://openalex.org/W3187573884","https://openalex.org/W3193532674","https://openalex.org/W3201539868","https://openalex.org/W3212543990","https://openalex.org/W4211049957","https://openalex.org/W4238924361","https://openalex.org/W4378071155","https://openalex.org/W6601641200","https://openalex.org/W6636364444","https://openalex.org/W6733130978"],"related_works":["https://openalex.org/W1581147483","https://openalex.org/W2059230675","https://openalex.org/W2057846043","https://openalex.org/W2336040088","https://openalex.org/W2027065525","https://openalex.org/W2750247885","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W4308805210","https://openalex.org/W2093426296"],"abstract_inverted_index":{"design":[0],"of":[1,38],"selective":[2],"kinase":[3],"inhibitors.":[4],"The":[5],"Python":[6],"package":[7],"implements":[8],"a":[9,43,63],"robust":[10],"ligand":[11],"and":[12,52,79],"target":[13],"preparation":[14],"protocol":[15],"that":[16,41,59,75],"allows":[17],"nonexperts":[18],"to":[19,29,83],"obtain":[20],"meaningful":[21],"docking":[22,31,60],"scores.":[23],"Our":[24],"dataset":[25],"is":[26,42],"the":[27,36],"first":[28,37],"include":[30],"poses,":[32],"as":[33,35],"well":[34],"its":[39],"size":[40],"full":[44],"matrix,":[45],"thus":[46],"facilitating":[47],"experiments":[48],"in":[49,86],"multiobjective":[50],"optimization":[51],"transfer":[53],"learning.":[54],"Overall,":[55],"our":[56],"results":[57],"indicate":[58],"scores":[61],"are":[62,76],"more":[64,77,80],"realistic":[65],"evaluation":[66],"objective":[67],"than":[68],"simple":[69],"physicochemical":[70],"properties,":[71],"yielding":[72],"benchmark":[73],"tasks":[74],"challenging":[78],"closely":[81],"related":[82],"real":[84],"problems":[85],"drug":[87],"discovery.":[88]},"counts_by_year":[{"year":2026,"cited_by_count":16},{"year":2025,"cited_by_count":43},{"year":2024,"cited_by_count":34},{"year":2023,"cited_by_count":20},{"year":2022,"cited_by_count":4}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}
