{"id":"https://openalex.org/W2915175970","doi":"https://doi.org/10.1021/acs.jcim.8b00751","title":"De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping","display_name":"De Novo Molecular Design by Combining Deep Autoencoder Recurrent Neural Networks with Generative Topographic Mapping","publication_year":2019,"publication_date":"2019-02-20","ids":{"openalex":"https://openalex.org/W2915175970","doi":"https://doi.org/10.1021/acs.jcim.8b00751","mag":"2915175970","pmid":"https://pubmed.ncbi.nlm.nih.gov/30785751"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00751","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00751","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/A5068060471","display_name":"Boris Sattarov","orcid":"https://orcid.org/0000-0003-0007-976X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Boris Sattarov","raw_affiliation_strings":["Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090062144","display_name":"Igor I. Baskin","orcid":"https://orcid.org/0000-0003-0874-1148"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Igor I. Baskin","raw_affiliation_strings":["Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, Moscow 19991, Russia"],"raw_orcid":"https://orcid.org/0000-0003-0874-1148","affiliations":[{"raw_affiliation_string":"Faculty of Physics, M.V. Lomonosov Moscow State University, Leninskie Gory, Moscow 19991, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031667486","display_name":"Dragos Horvath","orcid":"https://orcid.org/0000-0003-0173-5714"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Dragos Horvath","raw_affiliation_strings":["Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France"],"raw_orcid":"https://orcid.org/0000-0003-0173-5714","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014604100","display_name":"Gilles Marcou","orcid":"https://orcid.org/0000-0003-1676-6708"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Gilles Marcou","raw_affiliation_strings":["Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5046421751","display_name":"Esben Jannik Bjerrum","orcid":"https://orcid.org/0000-0003-1614-7376"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Esben Jannik Bjerrum","raw_affiliation_strings":["Wildcard Pharmaceutical\rConsulting, Zeaborg Science Center, Fr\u00f8dings All\u00e9 41, 2860 S\u00f8borg, Denmark"],"raw_orcid":"https://orcid.org/0000-0003-1614-7376","affiliations":[{"raw_affiliation_string":"Wildcard Pharmaceutical\rConsulting, Zeaborg Science Center, Fr\u00f8dings All\u00e9 41, 2860 S\u00f8borg, Denmark","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070041767","display_name":"Alexandre Varnek","orcid":"https://orcid.org/0000-0003-1886-925X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"government","lineage":["https://openalex.org/I1294671590"]},{"id":"https://openalex.org/I68947357","display_name":"Universit\u00e9 de Strasbourg","ror":"https://ror.org/00pg6eq24","country_code":"FR","type":"education","lineage":["https://openalex.org/I68947357"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Alexandre Varnek","raw_affiliation_strings":["Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France"],"raw_orcid":"https://orcid.org/0000-0003-1886-925X","affiliations":[{"raw_affiliation_string":"Laboratory of Chemoinformatics, UMR 7177 University of Strasbourg/CNRS, 4 rue B. Pascal, 67000 Strasbourg, France","institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5070041767"],"corresponding_institution_ids":["https://openalex.org/I1294671590","https://openalex.org/I68947357"],"apc_list":null,"apc_paid":null,"fwci":16.69,"has_fulltext":false,"cited_by_count":169,"citation_normalized_percentile":{"value":0.99390924,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"59","issue":"3","first_page":"1182","last_page":"1196"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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":0.9983000159263611,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.954800009727478,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/autoencoder","display_name":"Autoencoder","score":0.9278357028961182},{"id":"https://openalex.org/keywords/generative-grammar","display_name":"Generative grammar","score":0.6849684715270996},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5823400616645813},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.5184235572814941},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5177918672561646},{"id":"https://openalex.org/keywords/generative-model","display_name":"Generative model","score":0.5164742469787598},{"id":"https://openalex.org/keywords/deep-neural-networks","display_name":"Deep neural networks","score":0.4846670925617218},{"id":"https://openalex.org/keywords/deep-learning","display_name":"Deep learning","score":0.4485899806022644},{"id":"https://openalex.org/keywords/recurrent-neural-network","display_name":"Recurrent neural network","score":0.44650721549987793},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.3366185128688812}],"concepts":[{"id":"https://openalex.org/C101738243","wikidata":"https://www.wikidata.org/wiki/Q786435","display_name":"Autoencoder","level":3,"score":0.9278357028961182},{"id":"https://openalex.org/C39890363","wikidata":"https://www.wikidata.org/wiki/Q36108","display_name":"Generative grammar","level":2,"score":0.6849684715270996},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5823400616645813},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.5184235572814941},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5177918672561646},{"id":"https://openalex.org/C167966045","wikidata":"https://www.wikidata.org/wiki/Q5532625","display_name":"Generative model","level":3,"score":0.5164742469787598},{"id":"https://openalex.org/C2984842247","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep neural networks","level":3,"score":0.4846670925617218},{"id":"https://openalex.org/C108583219","wikidata":"https://www.wikidata.org/wiki/Q197536","display_name":"Deep learning","level":2,"score":0.4485899806022644},{"id":"https://openalex.org/C147168706","wikidata":"https://www.wikidata.org/wiki/Q1457734","display_name":"Recurrent neural network","level":3,"score":0.44650721549987793},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.3366185128688812}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","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":"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":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043705","descriptor_name":"Receptor, Adenosine A2A","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","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":3,"locations":[{"id":"doi:10.1021/acs.jcim.8b00751","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00751","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:30785751","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30785751","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:HAL:hal-02346951v1","is_oa":false,"landing_page_url":"https://hal.science/hal-02346951","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2018, 59 (3), pp.1182-1196. ⟨10.1021/acs.jcim.8b00751⟩","raw_type":"info:eu-repo/semantics/article"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":75,"referenced_works":["https://openalex.org/W1499781316","https://openalex.org/W1561961292","https://openalex.org/W1592238003","https://openalex.org/W1636240828","https://openalex.org/W1959608418","https://openalex.org/W1964747032","https://openalex.org/W1966908461","https://openalex.org/W1975147762","https://openalex.org/W1987111541","https://openalex.org/W1992008046","https://openalex.org/W2000484421","https://openalex.org/W2014984434","https://openalex.org/W2016589492","https://openalex.org/W2021123210","https://openalex.org/W2027974277","https://openalex.org/W2032008870","https://openalex.org/W2040154749","https://openalex.org/W2041686943","https://openalex.org/W2045984575","https://openalex.org/W2052933929","https://openalex.org/W2056378619","https://openalex.org/W2059032294","https://openalex.org/W2059713851","https://openalex.org/W2064675550","https://openalex.org/W2073907102","https://openalex.org/W2085809352","https://openalex.org/W2086972845","https://openalex.org/W2087315554","https://openalex.org/W2107636931","https://openalex.org/W2120035315","https://openalex.org/W2124234891","https://openalex.org/W2131774270","https://openalex.org/W2134648236","https://openalex.org/W2147993766","https://openalex.org/W2153200271","https://openalex.org/W2160592148","https://openalex.org/W2161104773","https://openalex.org/W2163922914","https://openalex.org/W2213443318","https://openalex.org/W2245900893","https://openalex.org/W2259914299","https://openalex.org/W2267384021","https://openalex.org/W2318311899","https://openalex.org/W2436108096","https://openalex.org/W2460166695","https://openalex.org/W2527844540","https://openalex.org/W2529996553","https://openalex.org/W2578240541","https://openalex.org/W2594328795","https://openalex.org/W2607434554","https://openalex.org/W2610148085","https://openalex.org/W2614634292","https://openalex.org/W2618625858","https://openalex.org/W2734081026","https://openalex.org/W2749279690","https://openalex.org/W2765224015","https://openalex.org/W2773987374","https://openalex.org/W2786722833","https://openalex.org/W2786785157","https://openalex.org/W2805002767","https://openalex.org/W2806351858","https://openalex.org/W2883936389","https://openalex.org/W2886791556","https://openalex.org/W2889253803","https://openalex.org/W2901476322","https://openalex.org/W2911855565","https://openalex.org/W2919115771","https://openalex.org/W2949243165","https://openalex.org/W2963445908","https://openalex.org/W3098269892","https://openalex.org/W3100751385","https://openalex.org/W4214717370","https://openalex.org/W4239143397","https://openalex.org/W4247249872","https://openalex.org/W4289436753"],"related_works":["https://openalex.org/W4365211920","https://openalex.org/W3014948380","https://openalex.org/W4309969736","https://openalex.org/W4394785709","https://openalex.org/W4380551139","https://openalex.org/W4317695495","https://openalex.org/W2953501176","https://openalex.org/W2965095304","https://openalex.org/W2470043383","https://openalex.org/W3034474024"],"abstract_inverted_index":{"Here":[0],"we":[1,73],"show":[2],"that":[3],"Generative":[4],"Topographic":[5],"Mapping":[6],"(GTM)":[7],"can":[8,88],"be":[9,89],"used":[10,90],"to":[11,64,105,117,131],"explore":[12],"the":[13,17,44,54,65,76,81,122],"latent":[14,78,99],"space":[15,79,100],"of":[16,25,53],"SMILES-based":[18],"autoencoders":[19],"and":[20,40,102,134,143],"generate":[21],"focused":[22,126],"molecular":[23,94,127],"libraries":[24,128],"interest.":[26],"We":[27],"have":[28,74],"built":[29],"a":[30,112,135],"sequence-to-sequence":[31],"neural":[32],"network":[33],"with":[34],"Bidirectional":[35],"Long":[36],"Short-Term":[37],"Memory":[38],"layers":[39],"trained":[41],"it":[42],"on":[43,80,111],"SMILES":[45],"strings":[46],"from":[47],"ChEMBL23.":[48],"Very":[49],"high":[50],"reconstruction":[51],"rates":[52],"test":[55],"set":[56],"molecules":[57],"were":[58,129],"achieved":[59],"(>98%),":[60],"which":[61],"are":[62],"comparable":[63],"ones":[66],"reported":[67],"in":[68,148],"related":[69],"publications.":[70],"Using":[71],"GTM,":[72],"visualized":[75],"autoencoder":[77],"two-dimensional":[82],"topographic":[83],"map.":[84],"Targeted":[85],"map":[86],"zones":[87],"for":[91],"generating":[92],"novel":[93],"structures":[95],"by":[96],"sampling":[97,108],"associated":[98],"points":[101],"decoding":[103],"them":[104],"SMILES.":[106],"The":[107,124],"method":[109],"based":[110],"genetic":[113],"algorithm":[114],"was":[115],"introduced":[116],"optimize":[118],"compound":[119],"properties":[120],"\"on":[121],"fly\".":[123],"generated":[125],"shown":[130],"contain":[132],"original":[133],"priori":[136],"feasible":[137],"compounds":[138],"which,":[139],"pending":[140],"actual":[141],"synthesis":[142],"testing,":[144],"showed":[145],"encouraging":[146],"behavior":[147],"independent":[149],"structure-based":[150],"affinity":[151],"estimation":[152],"procedures":[153],"(pharmacophore":[154],"matching,":[155],"docking).":[156]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":13},{"year":2024,"cited_by_count":43},{"year":2023,"cited_by_count":13},{"year":2022,"cited_by_count":24},{"year":2021,"cited_by_count":34},{"year":2020,"cited_by_count":23},{"year":2019,"cited_by_count":13},{"year":2017,"cited_by_count":1}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}