{"id":"https://openalex.org/W2902435351","doi":"https://doi.org/10.1021/acs.jcim.8b00582","title":"Converging a Knowledge-Based Scoring Function: DrugScore<sup>2018</sup>","display_name":"Converging a Knowledge-Based Scoring Function: DrugScore<sup>2018</sup>","publication_year":2018,"publication_date":"2018-12-04","ids":{"openalex":"https://openalex.org/W2902435351","doi":"https://doi.org/10.1021/acs.jcim.8b00582","mag":"2902435351","pmid":"https://pubmed.ncbi.nlm.nih.gov/30513206"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00582","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00582","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":null,"license_id":null,"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":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5010772322","display_name":"Jonas Dittrich","orcid":"https://orcid.org/0000-0003-2377-2268"},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jonas Dittrich","raw_affiliation_strings":["Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5049826417","display_name":"Denis Schmidt","orcid":"https://orcid.org/0000-0001-7319-3462"},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Denis Schmidt","raw_affiliation_strings":["Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088520233","display_name":"Christopher Pfleger","orcid":"https://orcid.org/0000-0002-5524-6978"},"institutions":[{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Christopher Pfleger","raw_affiliation_strings":["Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5063949219","display_name":"Holger Gohlke","orcid":"https://orcid.org/0000-0001-8613-1447"},"institutions":[{"id":"https://openalex.org/I171892758","display_name":"Forschungszentrum J\u00fclich","ror":"https://ror.org/02nv7yv05","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I171892758"]},{"id":"https://openalex.org/I4210113364","display_name":"John von Neumann Institute for Computing","ror":"https://ror.org/02zmk8084","country_code":"DE","type":"facility","lineage":["https://openalex.org/I1305996414","https://openalex.org/I1305996414","https://openalex.org/I1305996414","https://openalex.org/I169556180","https://openalex.org/I171892758","https://openalex.org/I2801876189","https://openalex.org/I4210113364"]},{"id":"https://openalex.org/I44260953","display_name":"Heinrich Heine University D\u00fcsseldorf","ror":"https://ror.org/024z2rq82","country_code":"DE","type":"education","lineage":["https://openalex.org/I44260953"]}],"countries":["DE"],"is_corresponding":true,"raw_author_name":"Holger Gohlke","raw_affiliation_strings":["John von Neumann Institute for Computing (NIC), J\u00fclich Supercomputing Centre (JSC) & Institute for Complex Systems\u2212Structural Biochemistry (ICS-6), Forschungszentrum J\u00fclich GmbH, 52425 J\u00fclich, Germany","Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany"],"raw_orcid":"https://orcid.org/0000-0001-8613-1447","affiliations":[{"raw_affiliation_string":"John von Neumann Institute for Computing (NIC), J\u00fclich Supercomputing Centre (JSC) & Institute for Complex Systems\u2212Structural Biochemistry (ICS-6), Forschungszentrum J\u00fclich GmbH, 52425 J\u00fclich, Germany","institution_ids":["https://openalex.org/I171892758","https://openalex.org/I4210113364"]},{"raw_affiliation_string":"Mathematisch-Naturwissenschaftliche Fakult\u00e4t, Institut f\u00fcr Pharmazeutische und Medizinische Chemie, Heinrich-Heine-Universit\u00e4t D\u00fcsseldorf, 40225 D\u00fcsseldorf, Germany","institution_ids":["https://openalex.org/I44260953"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5063949219"],"corresponding_institution_ids":["https://openalex.org/I171892758","https://openalex.org/I4210113364","https://openalex.org/I44260953"],"apc_list":null,"apc_paid":null,"fwci":5.124,"has_fulltext":false,"cited_by_count":79,"citation_normalized_percentile":{"value":0.9628159,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"59","issue":"1","first_page":"509","last_page":"521"},"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":0.9976000189781189,"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":0.9803000092506409,"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":0.6568500399589539},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.553652822971344},{"id":"https://openalex.org/keywords/decoy","display_name":"Decoy","score":0.5174810886383057},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.46516019105911255},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4038435220718384},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.36021143198013306},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3395591974258423},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3312169313430786},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.32275068759918213},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2643555700778961},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.18031546473503113},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1329459846019745},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13184496760368347}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6568500399589539},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.553652822971344},{"id":"https://openalex.org/C2779179475","wikidata":"https://www.wikidata.org/wiki/Q3545649","display_name":"Decoy","level":3,"score":0.5174810886383057},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.46516019105911255},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4038435220718384},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.36021143198013306},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3395591974258423},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3312169313430786},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.32275068759918213},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2643555700778961},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.18031546473503113},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1329459846019745},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13184496760368347},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","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}],"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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","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":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D048088","descriptor_name":"Informatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D051188","descriptor_name":"Knowledge Bases","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.8b00582","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00582","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":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:30513206","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30513206","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}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":93,"referenced_works":["https://openalex.org/W1483621455","https://openalex.org/W1505394602","https://openalex.org/W1596929908","https://openalex.org/W1605578858","https://openalex.org/W1656114533","https://openalex.org/W1963723282","https://openalex.org/W1965207004","https://openalex.org/W1966613725","https://openalex.org/W1967566074","https://openalex.org/W1969017960","https://openalex.org/W1974324284","https://openalex.org/W1974809008","https://openalex.org/W1974885083","https://openalex.org/W1975875968","https://openalex.org/W1980260989","https://openalex.org/W1984021058","https://openalex.org/W1985588649","https://openalex.org/W1986240377","https://openalex.org/W1987012451","https://openalex.org/W1988037271","https://openalex.org/W1988111902","https://openalex.org/W1988437166","https://openalex.org/W1992156271","https://openalex.org/W1998568556","https://openalex.org/W2003356525","https://openalex.org/W2009423060","https://openalex.org/W2012084558","https://openalex.org/W2013085020","https://openalex.org/W2020040806","https://openalex.org/W2023637112","https://openalex.org/W2031390939","https://openalex.org/W2035292911","https://openalex.org/W2038542598","https://openalex.org/W2039526577","https://openalex.org/W2042806682","https://openalex.org/W2044444984","https://openalex.org/W2050456292","https://openalex.org/W2053503396","https://openalex.org/W2061079400","https://openalex.org/W2061303388","https://openalex.org/W2062450879","https://openalex.org/W2070506154","https://openalex.org/W2073021822","https://openalex.org/W2074978477","https://openalex.org/W2078374001","https://openalex.org/W2090431249","https://openalex.org/W2092285329","https://openalex.org/W2093239283","https://openalex.org/W2095691435","https://openalex.org/W2096360825","https://openalex.org/W2097137621","https://openalex.org/W2098971704","https://openalex.org/W2101823790","https://openalex.org/W2102377211","https://openalex.org/W2105058945","https://openalex.org/W2105668062","https://openalex.org/W2107029002","https://openalex.org/W2114162221","https://openalex.org/W2115318272","https://openalex.org/W2116475379","https://openalex.org/W2117897510","https://openalex.org/W2118587156","https://openalex.org/W2123574914","https://openalex.org/W2124241917","https://openalex.org/W2128332459","https://openalex.org/W2130479394","https://openalex.org/W2130867670","https://openalex.org/W2134967712","https://openalex.org/W2155275960","https://openalex.org/W2158534713","https://openalex.org/W2159010139","https://openalex.org/W2160916136","https://openalex.org/W2166845515","https://openalex.org/W2195839185","https://openalex.org/W2224056471","https://openalex.org/W2238240583","https://openalex.org/W2319902168","https://openalex.org/W2329862012","https://openalex.org/W2334483166","https://openalex.org/W2418209200","https://openalex.org/W2432517183","https://openalex.org/W2558999090","https://openalex.org/W2565270315","https://openalex.org/W2588514765","https://openalex.org/W2704666864","https://openalex.org/W2774371249","https://openalex.org/W2792455800","https://openalex.org/W2949243165","https://openalex.org/W4211118618","https://openalex.org/W4235207874","https://openalex.org/W4246656072","https://openalex.org/W4250830547","https://openalex.org/W4285719527"],"related_works":["https://openalex.org/W2088388996","https://openalex.org/W2124981562","https://openalex.org/W2187341605","https://openalex.org/W2114320488","https://openalex.org/W3005094479","https://openalex.org/W1973364873","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2336040088"],"abstract_inverted_index":{"We":[0,114],"present":[1],"DrugScore":[2,22,109,116,141,156,179,222,242],"2018,":[3],"a":[4,25,36,63,133,187,199,247],"new":[5],"version":[6],"of":[7,29,213],"the":[8,16,127,163,167,208,221],"knowledge-based":[9],"scoring":[10,138,164,249],"function":[11,165,183,252],"DrugScore,":[12,155],"which":[13],"builds":[14],"upon":[15],"same":[17],"formalism":[18],"used":[19,47],"to":[20,67,153,202,207],"derive":[21],"but":[23],"exploits":[24],"training":[26,100],"data":[27,44,64,101,129],"set":[28,45,102],"nearly":[30],"40":[31],"000":[32],"X-ray":[33],"complex":[34],"structures,":[35],"highly":[37,91],"diverse":[38],"and":[39,71,88,104,123,160,175,250],"the,":[40],"by":[41],"far,":[42],"largest":[43],"ever":[46],"for":[48,78,93,97,132,253],"such":[49],"an":[50],"endeavor.":[51],"About":[52],"2.5":[53],"times":[54],"as":[55,181,220],"many":[56],"pair":[57,72],"potentials":[58,73,111,224],"than":[59],"before":[60],"now":[61,75],"have":[62],"basis":[65],"required":[66],"yield":[68],"smooth":[69],"potentials,":[70],"could":[74],"be":[76,246],"derived":[77,226],"eight":[79],"more":[80],"atom":[81],"types,":[82],"including":[83],"interactions":[84],"involving":[85],"halogen":[86],"atoms":[87],"metal":[89],"ions":[90],"relevant":[92],"medicinal":[94],"chemistry.":[95],"Probing":[96],"dependence":[98],"on":[99,126],"size":[103],"quality,":[105],"we":[106],"show":[107],"that":[108],"2018":[110,117,142,180,223,243],"are":[112,218],"converged.":[113],"evaluated":[115],"in":[118,148,172,184,186,211],"comprehensive":[119],"scoring,":[120,173],"ranking,":[121,174],"docking,":[122],"screening":[124],"tests":[125],"CASF-2013":[128],"set,":[130],"allowing":[131],"comparison":[134],"with":[135],">30":[136],"other":[137],"functions.":[139],"There,":[140],"showed":[143],"similar":[144],"or":[145,158,238],"improved":[146],"performance":[147,171],"all":[149,214],"aspects":[150],"when":[151],"compared":[152],"either":[154],"CSD,":[157],"DSX":[159],"was,":[161],"overall,":[162],"showing":[166],"most":[168],"consistently":[169],"good":[170],"docking":[176,189,239],"tests.":[177],"Applying":[178],"objective":[182,251],"AutoDock3":[185],"large-scale":[188],"trial,":[190],"using":[191,235],"4056":[192],"protein\u2013ligand":[193],"complexes":[194],"from":[195,227],"PDBbind":[196],"2016,":[197],"reproduced":[198],"docked":[200],"pose":[201],"within":[203],"2":[204],"\u00c5":[205],"RMSD":[206],"crystal":[209],"structure":[210],">75%":[212],"dockings.":[215],"These":[216],"results":[217],"remarkable":[219],"were":[225],"crystallographic":[228],"information":[229],"only,":[230],"without":[231],"any":[232],"further":[233],"adaptation":[234],"binding":[236],"affinity":[237],"decoy":[240],"data.":[241],"should":[244],"thus":[245],"competitive":[248],"structure-based":[254],"ligand":[255],"design":[256],"purposes.":[257]},"counts_by_year":[{"year":2026,"cited_by_count":10},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":10},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":16},{"year":2021,"cited_by_count":8},{"year":2020,"cited_by_count":10},{"year":2019,"cited_by_count":9}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2025-10-10T00:00:00"}
