{"id":"https://openalex.org/W4392712983","doi":"https://doi.org/10.1145/3638985.3639012","title":"De novo Drug Design against SARS-CoV-2 Protein Targets using SMILES-based Deep Reinforcement Learning","display_name":"De novo Drug Design against SARS-CoV-2 Protein Targets using SMILES-based Deep Reinforcement Learning","publication_year":2023,"publication_date":"2023-12-14","ids":{"openalex":"https://openalex.org/W4392712983","doi":"https://doi.org/10.1145/3638985.3639012"},"language":"en","primary_location":{"id":"doi:10.1145/3638985.3639012","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638985.3639012","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2023 11th International Conference on Information Technology: IoT and Smart City","raw_type":"proceedings-article"},"type":"article","indexed_in":["crossref"],"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/A5050013315","display_name":"Xiuyuan Hu","orcid":"https://orcid.org/0009-0003-5543-0972"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Xiuyuan Hu","raw_affiliation_strings":["Department of Electronic Engineering, Tsinghua University, China"],"raw_orcid":"https://orcid.org/0009-0003-5543-0972","affiliations":[{"raw_affiliation_string":"Department of Electronic Engineering, Tsinghua University, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5013752352","display_name":"Y. Li","orcid":"https://orcid.org/0000-0002-0330-7572"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yanghepu Li","raw_affiliation_strings":["Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Japan"],"raw_orcid":"https://orcid.org/0000-0002-0330-7572","affiliations":[{"raw_affiliation_string":"Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Japan","institution_ids":["https://openalex.org/I22299242"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011181078","display_name":"Guoqing Liu","orcid":"https://orcid.org/0009-0005-8512-4049"},"institutions":[{"id":"https://openalex.org/I4210113369","display_name":"Microsoft Research Asia (China)","ror":"https://ror.org/0300m5276","country_code":"CN","type":"company","lineage":["https://openalex.org/I1290206253","https://openalex.org/I4210113369"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Guoqing Liu","raw_affiliation_strings":["AI4Science, Microsoft Research, China"],"raw_orcid":"https://orcid.org/0009-0005-8512-4049","affiliations":[{"raw_affiliation_string":"AI4Science, Microsoft Research, China","institution_ids":["https://openalex.org/I4210113369"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5070818431","display_name":"Yang Zhao","orcid":"https://orcid.org/0000-0001-5883-2799"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Yang Zhao","raw_affiliation_strings":["Department of Electronic Engineering, Tsinghua University, China"],"raw_orcid":"https://orcid.org/0000-0001-5883-2799","affiliations":[{"raw_affiliation_string":"Department of Electronic Engineering, Tsinghua University, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5092383265","display_name":"Hao Zhang","orcid":"https://orcid.org/0009-0006-0367-5953"},"institutions":[{"id":"https://openalex.org/I99065089","display_name":"Tsinghua University","ror":"https://ror.org/03cve4549","country_code":"CN","type":"education","lineage":["https://openalex.org/I99065089"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Hao Zhang","raw_affiliation_strings":["Department of Electronic Engineering, Tsinghua University, China"],"raw_orcid":"https://orcid.org/0009-0006-0367-5953","affiliations":[{"raw_affiliation_string":"Department of Electronic Engineering, Tsinghua University, China","institution_ids":["https://openalex.org/I99065089"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5075053640","display_name":"Liang Zhao","orcid":"https://orcid.org/0000-0003-0869-7896"},"institutions":[{"id":"https://openalex.org/I22299242","display_name":"Kyoto University","ror":"https://ror.org/02kpeqv85","country_code":"JP","type":"education","lineage":["https://openalex.org/I22299242"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Liang Zhao","raw_affiliation_strings":["Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Japan"],"raw_orcid":"https://orcid.org/0000-0003-0869-7896","affiliations":[{"raw_affiliation_string":"Graduate School of Advanced Integrated Studies in Human Survivability, Kyoto University, Japan","institution_ids":["https://openalex.org/I22299242"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5050013315"],"corresponding_institution_ids":["https://openalex.org/I99065089"],"apc_list":null,"apc_paid":null,"fwci":0.0,"has_fulltext":false,"cited_by_count":0,"citation_normalized_percentile":{"value":0.27847849,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":"161","last_page":"166"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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/T10118","display_name":"SARS-CoV-2 and COVID-19 Research","score":0.9431999921798706,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9387999773025513,"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/reinforcement-learning","display_name":"Reinforcement learning","score":0.6985445618629456},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6383312344551086},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5386701822280884},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.45791712403297424},{"id":"https://openalex.org/keywords/severe-acute-respiratory-syndrome-coronavirus-2","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","score":0.44573521614074707},{"id":"https://openalex.org/keywords/coronavirus-disease-2019","display_name":"Coronavirus disease 2019 (COVID-19)","score":0.4412313997745514},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.3414836525917053},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2026810348033905},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.1807713508605957},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.10826283693313599}],"concepts":[{"id":"https://openalex.org/C97541855","wikidata":"https://www.wikidata.org/wiki/Q830687","display_name":"Reinforcement learning","level":2,"score":0.6985445618629456},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6383312344551086},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5386701822280884},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.45791712403297424},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.44573521614074707},{"id":"https://openalex.org/C3008058167","wikidata":"https://www.wikidata.org/wiki/Q84263196","display_name":"Coronavirus disease 2019 (COVID-19)","level":4,"score":0.4412313997745514},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.3414836525917053},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2026810348033905},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.1807713508605957},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.10826283693313599},{"id":"https://openalex.org/C142724271","wikidata":"https://www.wikidata.org/wiki/Q7208","display_name":"Pathology","level":1,"score":0.0},{"id":"https://openalex.org/C2779134260","wikidata":"https://www.wikidata.org/wiki/Q12136","display_name":"Disease","level":2,"score":0.0},{"id":"https://openalex.org/C524204448","wikidata":"https://www.wikidata.org/wiki/Q788926","display_name":"Infectious disease (medical specialty)","level":3,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1145/3638985.3639012","is_oa":false,"landing_page_url":"https://doi.org/10.1145/3638985.3639012","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Proceedings of the 2023 11th International Conference on Information Technology: IoT and Smart City","raw_type":"proceedings-article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":26,"referenced_works":["https://openalex.org/W41554520","https://openalex.org/W1975147762","https://openalex.org/W2134967712","https://openalex.org/W2796306022","https://openalex.org/W2900694120","https://openalex.org/W2995179464","https://openalex.org/W2998145016","https://openalex.org/W3032607974","https://openalex.org/W3047160870","https://openalex.org/W3094686696","https://openalex.org/W3100839802","https://openalex.org/W3120361527","https://openalex.org/W3122057397","https://openalex.org/W3127561923","https://openalex.org/W3182055317","https://openalex.org/W3203630539","https://openalex.org/W3207373390","https://openalex.org/W3209056694","https://openalex.org/W4226159083","https://openalex.org/W4226278401","https://openalex.org/W4283697502","https://openalex.org/W4296426214","https://openalex.org/W4361217414","https://openalex.org/W4385490607","https://openalex.org/W6756224866","https://openalex.org/W6778883912"],"related_works":["https://openalex.org/W4206669628","https://openalex.org/W4224279380","https://openalex.org/W4205317059","https://openalex.org/W3176864053","https://openalex.org/W3198183218","https://openalex.org/W4206651655","https://openalex.org/W4206548596","https://openalex.org/W4292098121","https://openalex.org/W4210433452","https://openalex.org/W3036314732"],"abstract_inverted_index":{"De":[0],"novo":[1],"drug":[2,13,45,87],"design":[3,46,66],"is":[4,82],"an":[5],"important":[6],"task":[7],"within":[8],"the":[9,40,95],"field":[10],"of":[11,84],"computer-aided":[12],"design,":[14],"and":[15,93],"in":[16],"recent":[17],"years,":[18,43],"numerous":[19],"machine":[20],"learning":[21,63],"algorithms":[22],"have":[23],"been":[24],"proposed":[25],"for":[26],"this":[27,55],"purpose.":[28],"The":[29],"SARS-CoV-2":[30,74,90],"virus":[31],"has":[32,94],"posed":[33],"a":[34,51,59],"severe":[35],"crisis":[36],"to":[37,65,97,100],"humanity":[38],"over":[39],"past":[41],"few":[42],"making":[44],"targeting":[47],"its":[48],"protein":[49,91],"targets":[50,92],"critical":[52],"challenge.":[53],"In":[54],"paper,":[56],"we":[57],"introduce":[58],"SMILES-based":[60],"deep":[61],"reinforcement":[62],"algorithm":[64,81],"small":[67],"molecule":[68],"inhibitors":[69],"that":[70,79],"bind":[71],"well":[72],"with":[73],"targets.":[75,102],"Experimental":[76],"results":[77],"demonstrate":[78],"our":[80],"capable":[83],"generating":[85],"satisfactory":[86],"candidates":[88],"against":[89],"potential":[96],"be":[98],"extended":[99],"other":[101]},"counts_by_year":[],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
