乐胖代购免代理版

{"id":"https://openalex.org/W4386507683","doi":"https://doi.org/10.1186/s13321-023-00747-3","title":"LOGICS: Learning optimal generative distribution for designing de novo chemical structures","display_name":"LOGICS: Learning optimal generative distribution for designing de novo chemical structures","publication_year":2023,"publication_date":"2023-09-07","ids":{"openalex":"https://openalex.org/W4386507683","doi":"https://doi.org/10.1186/s13321-023-00747-3","pmid":"https://pubmed.ncbi.nlm.nih.gov/37674239"},"language":"en","primary_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00747-3","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00747-3","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_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true},"type":"article","type_crossref":"journal-article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00747-3","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5071331990","display_name":"Bongsung Bae","orcid":null},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"funder","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Bongsung Bae","raw_affiliation_strings":["School of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"School of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5030104461","display_name":"Haelee Bae","orcid":null},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"funder","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Haelee Bae","raw_affiliation_strings":["AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5043581759","display_name":"Hojung Nam","orcid":"https://orcid.org/0000-0002-5109-9114"},"institutions":[{"id":"https://openalex.org/I39534123","display_name":"Gwangju Institute of Science and Technology","ror":"https://ror.org/024kbgz78","country_code":"KR","type":"funder","lineage":["https://openalex.org/I39534123"]}],"countries":["KR"],"is_corresponding":false,"raw_author_name":"Hojung Nam","raw_affiliation_strings":["AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","School of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea"],"affiliations":[{"raw_affiliation_string":"AI Graduate School, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]},{"raw_affiliation_string":"School of Electrical Engineering and Computer Science, Gwangju Institute of Science and Technology (GIST), Buk-Gu, Gwangju, 61005, Republic of Korea","institution_ids":["https://openalex.org/I39534123"]}]}],"institution_assertions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1290,"currency":"GBP","value_usd":1582},"apc_paid":{"value":1290,"currency":"GBP","value_usd":1582},"fwci":0.325,"has_fulltext":true,"fulltext_origin":"pdf","cited_by_count":1,"citation_normalized_percentile":{"value":0.483506,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":66,"max":76},"biblio":{"volume":"15","issue":"1","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998,"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":0.9998,"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":0.9835,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.98,"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/generative-model","display_name":"Generative model","score":0.5985512},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.53424925}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.71824384},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.6796747},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5985512},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5614931},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.53424925},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.50424254},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.37312713},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1963853},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1278607}],"mesh":[],"locations_count":3,"locations":[{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00747-3","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00747-3","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_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/PMC10483765","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_indexed_in_scopus":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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true},{"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37674239","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_indexed_in_scopus":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":["National Institutes of Health"],"type":"repository"},"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false}],"best_oa_location":{"is_oa":true,"landing_page_url":"https://doi.org/10.1186/s13321-023-00747-3","pdf_url":"https://jcheminf.biomedcentral.com/counter/pdf/10.1186/s13321-023-00747-3","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_indexed_in_scopus":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310319965","https://openalex.org/P4310320256"],"host_organization_lineage_names":["Springer Nature","BioMed Central"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true},"sustainable_development_goals":[],"grants":[{"funder":"https://openalex.org/F4320322120","funder_display_name":"National Research Foundation of Korea","award_id":"NRF-2020R1A2C2004628"},{"funder":"https://openalex.org/F4320335489","funder_display_name":"Institute for Information and Communications Technology Promotion","award_id":"No.2019-0-01842"}],"datasets":[],"versions":[],"referenced_works_count":36,"referenced_works":["https://openalex.org/W2008708467","https://openalex.org/W2034549041","https://openalex.org/W2112053365","https://openalex.org/W2160592148","https://openalex.org/W2260474806","https://openalex.org/W2560647685","https://openalex.org/W2578240541","https://openalex.org/W2610148085","https://openalex.org/W2612690371","https://openalex.org/W2765224015","https://openalex.org/W2793477525","https://openalex.org/W2887447356","https://openalex.org/W2897337442","https://openalex.org/W2899070097","https://openalex.org/W2900694120","https://openalex.org/W2916581152","https://openalex.org/W2939314313","https://openalex.org/W2945551948","https://openalex.org/W2947161483","https://openalex.org/W2953128081","https://openalex.org/W2989615256","https://openalex.org/W3025593963","https://openalex.org/W3091123787","https://openalex.org/W3094553402","https://openalex.org/W3100751385","https://openalex.org/W3103098434","https://openalex.org/W3112587790","https://openalex.org/W3116865743","https://openalex.org/W3120486112","https://openalex.org/W3162554793","https://openalex.org/W3201230437","https://openalex.org/W4214717370","https://openalex.org/W4300861533","https://openalex.org/W4313236609","https://openalex.org/W4377023339","https://openalex.org/W4378909195"],"related_works":["https://openalex.org/W4399416193","https://openalex.org/W4391584540","https://openalex.org/W4385588199","https://openalex.org/W4365211920","https://openalex.org/W4320732452","https://openalex.org/W4286980196","https://openalex.org/W3199987505","https://openalex.org/W3014948380","https://openalex.org/W2973074952","https://openalex.org/W135095951"],"abstract_inverted_index":{"Abstract":[0],"In":[1,135],"recent":[2],"years,":[3],"the":[4,15,23,48,65,71,105,113,116,120,128,131,160,165,192,201,218,221,224,255],"field":[5],"of":[6,17,25,61,67,73,79,115,122,130,205,209,223],"computational":[7],"drug":[8],"design":[9],"has":[10],"made":[11],"significant":[12],"strides":[13],"in":[14],"development":[16],"artificial":[18],"intelligence":[19],"(AI)":[20],"models":[21,100,237],"for":[22,57,70,147,153],"generation":[24],"de":[26,242],"novo":[27,243],"chemical":[28,124,244],"compounds":[29,46],"with":[30,104,127,246],"desired":[31,106],"properties":[32],"and":[33,119,171,183,215,217,220,238],"biological":[34],"activities,":[35],"such":[36],"as":[37],"enhanced":[38],"binding":[39,202],"affinity":[40,203],"to":[41,50,64,190,200],"target":[42,107,133,207],"proteins.":[43],"These":[44],"high-affinity":[45],"have":[47,82],"potential":[49],"be":[51],"developed":[52],"into":[53],"more":[54,240],"potent":[55],"therapeutics":[56],"a":[58,91,140,145,185],"broad":[59],"spectrum":[60],"diseases.":[62],"Due":[63],"lack":[66],"data":[68,88],"required":[69],"training":[72],"deep":[74],"generative":[75,99,142,225],"models,":[76],"however,":[77],"some":[78],"these":[80,95],"approaches":[81],"fine-tuned":[83],"their":[84,123],"molecular":[85],"generators":[86],"using":[87],"obtained":[89],"from":[90],"separate":[92],"predictor.":[93],"While":[94],"studies":[96],"show":[97],"that":[98,232],"can":[101],"produce":[102],"structures":[103,118,245],"properties,":[108],"it":[109],"remains":[110],"unclear":[111],"whether":[112],"diversity":[114],"generated":[117],"span":[121],"space":[125],"align":[126],"distribution":[129,151,222],"intended":[132],"molecules.":[134],"this":[136,177],"study,":[137],"we":[138,179],"present":[139],"novel":[141],"framework,":[143],"LOGICS,":[144],"framework":[146],"Learning":[148],"Optimal":[149],"Generative":[150],"Iteratively":[152],"designing":[154],"target-focused":[155],"Chemical":[156],"Structures.":[157],"We":[158],"address":[159],"exploration\u2014exploitation":[161],"dilemma,":[162],"which":[163],"weighs":[164],"choice":[166],"between":[167],"exploring":[168],"new":[169],"options":[170],"exploiting":[172],"current":[173],"knowledge.":[174],"To":[175],"tackle":[176],"issue,":[178],"incorporate":[180],"experience":[181],"memory":[182],"employ":[184],"layered":[186],"tournament":[187],"selection":[188],"approach":[189],"refine":[191],"fine-tuning":[193],"process.":[194],"The":[195,229,249],"proposed":[196],"method":[197],"was":[198],"applied":[199],"optimization":[204],"two":[206],"proteins":[208],"different":[210],"protein":[211],"classes,":[212],"\u03ba-opioid":[213],"receptors,":[214],"PIK3CA,":[216],"quality":[219],"molecules":[226],"were":[227],"evaluated.":[228],"results":[230],"showed":[231],"LOGICS":[233],"outperforms":[234],"competing":[235],"state-of-the-art":[236],"generates":[239],"diverse":[241],"optimized":[247],"properties.":[248],"source":[250],"code":[251],"is":[252],"available":[253],"at":[254],"GitHub":[256],"repository":[257],"(":[258],"https://github.com/GIST-CSBL/LOGICS":[259],").":[260]},"abstract_inverted_index_v3":null,"cited_by_api_url":"https://api.openalex.org/works?filter=cites:W4386507683","counts_by_year":[{"year":2024,"cited_by_count":1}],"updated_date":"2025-04-07T01:27:18.143545","created_date":"2023-09-08"}