{"id":"https://openalex.org/W4409339021","doi":"https://doi.org/10.1021/acs.jcim.5c00250","title":"Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams","display_name":"Comparing Molecules Generated by MMPDB and REINVENT4 with Ideas from Drug Discovery Design Teams","publication_year":2025,"publication_date":"2025-04-10","ids":{"openalex":"https://openalex.org/W4409339021","doi":"https://doi.org/10.1021/acs.jcim.5c00250","pmid":"https://pubmed.ncbi.nlm.nih.gov/40207451"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.5c00250","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00250","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/A5101632595","display_name":"Shan Sun","orcid":"https://orcid.org/0000-0001-8838-3226"},"institutions":[{"id":"https://openalex.org/I4210153054","display_name":"Tri-Institutional Therapeutics Discovery Institute","ror":"https://ror.org/053z9p797","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210153054"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Shan Sun","raw_affiliation_strings":["Sanders Tri-Institutional Therapeutics Discovery Institute"],"affiliations":[{"raw_affiliation_string":"Sanders Tri-Institutional Therapeutics Discovery Institute","institution_ids":["https://openalex.org/I4210153054"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5000950100","display_name":"David J. Huggins","orcid":"https://orcid.org/0000-0003-1579-2496"},"institutions":[{"id":"https://openalex.org/I205783295","display_name":"Cornell University","ror":"https://ror.org/05bnh6r87","country_code":"US","type":"education","lineage":["https://openalex.org/I205783295"]},{"id":"https://openalex.org/I4210153054","display_name":"Tri-Institutional Therapeutics Discovery Institute","ror":"https://ror.org/053z9p797","country_code":"US","type":"facility","lineage":["https://openalex.org/I4210153054"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David J. Huggins","raw_affiliation_strings":["Department of Physiology and Biophysics","Sanders Tri-Institutional Therapeutics Discovery Institute","Weill Cornell Medical College of Cornell University"],"affiliations":[{"raw_affiliation_string":"Department of Physiology and Biophysics","institution_ids":[]},{"raw_affiliation_string":"Sanders Tri-Institutional Therapeutics Discovery Institute","institution_ids":["https://openalex.org/I4210153054"]},{"raw_affiliation_string":"Weill Cornell Medical College of Cornell University","institution_ids":["https://openalex.org/I205783295"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5000950100"],"corresponding_institution_ids":["https://openalex.org/I205783295","https://openalex.org/I4210153054"],"apc_list":null,"apc_paid":null,"fwci":3.0233,"has_fulltext":false,"cited_by_count":2,"citation_normalized_percentile":{"value":0.90741973,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"8","first_page":"4219","last_page":"4231"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991000294685364,"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":0.9991000294685364,"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":0.9778000116348267,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9550999999046326,"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/drug-discovery","display_name":"Drug discovery","score":0.6828358769416809},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5629321932792664},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3741310238838196},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.36047738790512085},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.33549392223358154},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.2611001431941986},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.25442397594451904},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.07017570734024048}],"concepts":[{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6828358769416809},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5629321932792664},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3741310238838196},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.36047738790512085},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.33549392223358154},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.2611001431941986},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.25442397594451904},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.07017570734024048}],"mesh":[{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.5c00250","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.5c00250","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:40207451","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40207451","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":[{"id":"https://openalex.org/F4320309468","display_name":"Memorial Sloan-Kettering Cancer Center","ror":"https://ror.org/02yrq0923"},{"id":"https://openalex.org/F4320310465","display_name":"Takeda Pharmaceutical Company","ror":"https://ror.org/04hjbmv12"},{"id":"https://openalex.org/F4320313189","display_name":"Rockefeller University","ror":"https://ror.org/0420db125"},{"id":"https://openalex.org/F4320334562","display_name":"Weill Cornell Medicine","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1500036797","https://openalex.org/W1595350250","https://openalex.org/W1974880836","https://openalex.org/W1994637284","https://openalex.org/W2034549041","https://openalex.org/W2041686943","https://openalex.org/W2068171522","https://openalex.org/W2086729168","https://openalex.org/W2160592148","https://openalex.org/W2176758925","https://openalex.org/W2467604901","https://openalex.org/W2529996553","https://openalex.org/W2610148085","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2803615944","https://openalex.org/W2900694120","https://openalex.org/W2972677623","https://openalex.org/W2994860160","https://openalex.org/W3003906593","https://openalex.org/W3043461363","https://openalex.org/W3096831136","https://openalex.org/W3100751385","https://openalex.org/W3113447514","https://openalex.org/W3116865743","https://openalex.org/W3126415747","https://openalex.org/W3127347132","https://openalex.org/W3129015826","https://openalex.org/W3165171933","https://openalex.org/W3165505877","https://openalex.org/W4220798957","https://openalex.org/W4220802400","https://openalex.org/W4220860927","https://openalex.org/W4284883844","https://openalex.org/W4289436753","https://openalex.org/W4308523445","https://openalex.org/W4313485929","https://openalex.org/W4318912574","https://openalex.org/W4321377212","https://openalex.org/W4365442601","https://openalex.org/W4365810972","https://openalex.org/W4386537315","https://openalex.org/W4386704386","https://openalex.org/W4387195417","https://openalex.org/W4390099669","https://openalex.org/W4392015344","https://openalex.org/W4392697197","https://openalex.org/W4400136083","https://openalex.org/W4400598821","https://openalex.org/W4404995526"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2899084033","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2078814861","https://openalex.org/W2527526854","https://openalex.org/W1976181487"],"abstract_inverted_index":{"This":[0],"study":[1],"compares":[2],"molecules":[3,18],"designed":[4,71],"by":[5,20,65,72,101,114,130,170],"drug":[6,55,105,132,147,177],"discovery":[7,106,133,148,178],"project":[8,73,107,134,149],"teams":[9],"from":[10,103],"the":[11,40,51,59,80,104,110,115,126,131,137,160,164,172],"Sanders":[12],"Tri-Institutional":[13],"Therapeutics":[14],"Discovery":[15],"Institute":[16],"with":[17,31],"generated":[19,64],"two":[21,116],"computational":[22,44,138],"tools:":[23],"MMPDB":[24,66,89],"and":[25,62,67,90,121,145,179],"REINVENT4.":[26],"Seven":[27],"different":[28],"test":[29],"cases":[30],"diverse":[32],"chemotypes":[33],"are":[34,118,140],"studied":[35],"in":[36,46,50],"order":[37],"to":[38,69,78,142,146,162],"explore":[39],"potential":[41,161],"of":[42,54,82,94,154,166],"these":[43],"tools":[45,158],"complementing":[47],"human":[48],"expertise":[49],"early":[52],"stages":[53],"discovery.":[56],"By":[57],"comparing":[58],"molecular":[60],"structures":[61],"properties":[63],"REINVENT4":[68,91],"those":[70,99],"design":[74,157],"teams,":[75],"we":[76],"aim":[77],"assess":[79],"value":[81],"such":[83],"tools.":[84],"The":[85],"results":[86],"indicate":[87],"that":[88],"cover":[92],"regions":[93],"chemical":[95,111,127,173],"space":[96,128,174],"larger":[97],"than":[98],"covered":[100,113],"ideas":[102],"teams.":[108,135],"However,":[109],"spaces":[112],"methods":[117,139],"quite":[119],"different,":[120],"neither":[122],"method":[123],"completely":[124],"covers":[125],"identified":[129],"Thus,":[136],"complementary":[141],"one":[143],"another":[144],"team":[150],"ideation.":[151],"Effective":[152],"application":[153],"generative":[155],"molecule":[156],"has":[159],"accelerate":[163],"identification":[165],"novel":[167],"therapeutic":[168],"candidates":[169],"expanding":[171],"explored":[175],"during":[176],"enabling":[180],"optimal":[181],"exploration.":[182]},"counts_by_year":[{"year":2026,"cited_by_count":2}],"updated_date":"2026-03-28T08:17:26.163206","created_date":"2025-10-10T00:00:00"}