{"id":"https://openalex.org/W3195522004","doi":"https://doi.org/10.1021/acs.jcim.1c00803","title":"Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs","display_name":"Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs","publication_year":2021,"publication_date":"2021-08-18","ids":{"openalex":"https://openalex.org/W3195522004","doi":"https://doi.org/10.1021/acs.jcim.1c00803","mag":"3195522004","pmid":"https://pubmed.ncbi.nlm.nih.gov/34405674"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.1c00803","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00803","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":true,"oa_status":"green","oa_url":"https://ifp.hal.science/hal-03498045","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5008049046","display_name":"Philippe Gantzer","orcid":"https://orcid.org/0000-0001-7494-458X"},"institutions":[{"id":"https://openalex.org/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Philippe Gantzer","raw_affiliation_strings":["IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France","institution_ids":["https://openalex.org/I265217849"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5010141414","display_name":"Beno\u00eet Creton","orcid":"https://orcid.org/0000-0002-3287-877X"},"institutions":[{"id":"https://openalex.org/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Benoit Creton","raw_affiliation_strings":["IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France"],"raw_orcid":"https://orcid.org/0000-0002-3287-877X","affiliations":[{"raw_affiliation_string":"IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France","institution_ids":["https://openalex.org/I265217849"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5045135116","display_name":"Carlos Nieto\u2010Draghi","orcid":"https://orcid.org/0000-0001-5956-9259"},"institutions":[{"id":"https://openalex.org/I265217849","display_name":"IFP \u00c9nergies nouvelles","ror":"https://ror.org/03gcbhc33","country_code":"FR","type":"facility","lineage":["https://openalex.org/I265217849"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Carlos Nieto-Draghi","raw_affiliation_strings":["IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France"],"raw_orcid":"https://orcid.org/0000-0001-5956-9259","affiliations":[{"raw_affiliation_string":"IFP Energies nouvelles, 1 et 4 avenue de Bois-Pr\u00e9au, 92852 Rueil-Malmaison, France","institution_ids":["https://openalex.org/I265217849"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5010141414"],"corresponding_institution_ids":["https://openalex.org/I265217849"],"apc_list":null,"apc_paid":null,"fwci":1.3627,"has_fulltext":false,"cited_by_count":10,"citation_normalized_percentile":{"value":0.83816055,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"61","issue":"9","first_page":"4245","last_page":"4258"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.989300012588501,"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":0.9818999767303467,"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/fragment","display_name":"Fragment (logic)","score":0.7214987277984619},{"id":"https://openalex.org/keywords/representativeness-heuristic","display_name":"Representativeness heuristic","score":0.6864416599273682},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.6438167095184326},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6166603565216064},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.5668251514434814},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.5496663451194763},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5184071063995361},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.48616310954093933},{"id":"https://openalex.org/keywords/task","display_name":"Task (project management)","score":0.4723984897136688},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4541146755218506},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.33435994386672974},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.30563783645629883},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.24887722730636597},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.21059757471084595},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.15065500140190125},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.12983405590057373},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.11331039667129517},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.10484287142753601},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.09386909008026123}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.7214987277984619},{"id":"https://openalex.org/C37381756","wikidata":"https://www.wikidata.org/wiki/Q20203288","display_name":"Representativeness heuristic","level":2,"score":0.6864416599273682},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6438167095184326},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6166603565216064},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.5668251514434814},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5496663451194763},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5184071063995361},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.48616310954093933},{"id":"https://openalex.org/C2780451532","wikidata":"https://www.wikidata.org/wiki/Q759676","display_name":"Task (project management)","level":2,"score":0.4723984897136688},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4541146755218506},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.33435994386672974},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.30563783645629883},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.24887722730636597},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.21059757471084595},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.15065500140190125},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.12983405590057373},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.11331039667129517},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10484287142753601},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.09386909008026123},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C111472728","wikidata":"https://www.wikidata.org/wiki/Q9471","display_name":"Epistemology","level":1,"score":0.0},{"id":"https://openalex.org/C201995342","wikidata":"https://www.wikidata.org/wiki/Q682496","display_name":"Systems engineering","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/acs.jcim.1c00803","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.1c00803","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:34405674","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34405674","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-03498045v1","is_oa":true,"landing_page_url":"https://ifp.hal.science/hal-03498045","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2021, 61 (9), pp.4245-4258. &#x27E8;10.1021/acs.jcim.1c00803&#x27E9;","raw_type":"Journal articles"}],"best_oa_location":{"id":"pmh:oai:HAL:hal-03498045v1","is_oa":true,"landing_page_url":"https://ifp.hal.science/hal-03498045","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":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2021, 61 (9), pp.4245-4258. &#x27E8;10.1021/acs.jcim.1c00803&#x27E9;","raw_type":"Journal articles"},"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":64,"referenced_works":["https://openalex.org/W75245544","https://openalex.org/W1616579013","https://openalex.org/W1965555277","https://openalex.org/W1975147762","https://openalex.org/W1976883040","https://openalex.org/W1977942983","https://openalex.org/W1990810992","https://openalex.org/W1993492933","https://openalex.org/W1996327711","https://openalex.org/W1998693213","https://openalex.org/W1999738209","https://openalex.org/W2002988359","https://openalex.org/W2011301426","https://openalex.org/W2021209678","https://openalex.org/W2033757486","https://openalex.org/W2038702914","https://openalex.org/W2047183714","https://openalex.org/W2047480736","https://openalex.org/W2047909810","https://openalex.org/W2052933929","https://openalex.org/W2053528014","https://openalex.org/W2054716083","https://openalex.org/W2056265255","https://openalex.org/W2076018148","https://openalex.org/W2079699273","https://openalex.org/W2082330320","https://openalex.org/W2089468765","https://openalex.org/W2095189332","https://openalex.org/W2101234009","https://openalex.org/W2104742871","https://openalex.org/W2107636931","https://openalex.org/W2114704115","https://openalex.org/W2122577731","https://openalex.org/W2124234891","https://openalex.org/W2126662293","https://openalex.org/W2151074799","https://openalex.org/W2153635508","https://openalex.org/W2156115271","https://openalex.org/W2158024647","https://openalex.org/W2160592148","https://openalex.org/W2166277125","https://openalex.org/W2245536351","https://openalex.org/W2317696202","https://openalex.org/W2331938115","https://openalex.org/W2337391637","https://openalex.org/W2495447140","https://openalex.org/W2529996553","https://openalex.org/W2606270910","https://openalex.org/W2770765812","https://openalex.org/W2900694120","https://openalex.org/W2911483175","https://openalex.org/W2937816774","https://openalex.org/W2953128081","https://openalex.org/W2956961449","https://openalex.org/W2986642182","https://openalex.org/W2996022303","https://openalex.org/W3003257820","https://openalex.org/W3043969542","https://openalex.org/W3098269892","https://openalex.org/W3103145119","https://openalex.org/W3106630683","https://openalex.org/W3110683067","https://openalex.org/W4236248134","https://openalex.org/W4238794494"],"related_works":["https://openalex.org/W1980425862","https://openalex.org/W1518515965","https://openalex.org/W2043850786","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W1978931025","https://openalex.org/W3149724803","https://openalex.org/W2963031998","https://openalex.org/W2753230657","https://openalex.org/W2165637039"],"abstract_inverted_index":{"The":[0,26],"use":[1,60,131],"of":[2,19,28,57,61,73,92,123,132,136,149],"quantitative":[3],"structure-property":[4],"relationships":[5],"(QSPRs)":[6],"helps":[7],"in":[8],"predicting":[9],"molecular":[10,21,74],"properties":[11],"for":[12],"several":[13,40],"decades,":[14],"while":[15],"the":[16,44,55,71,106,113,121,130,152],"automatic":[17],"design":[18],"new":[20],"structures":[22],"is":[23,33,37,116],"still":[24],"emerging.":[25],"choice":[27],"algorithms":[29],"to":[30,39,49,94,146],"generate":[31],"molecules":[32,124,150],"not":[34],"obvious":[35],"and":[36,54,84,119],"related":[38],"factors":[41],"such":[42],"as":[43,139],"desired":[45,153],"chemical":[46],"diversity":[47],"(according":[48],"an":[50],"initial":[51],"dataset's":[52],"content)":[53],"level":[56],"construction":[58],"(the":[59],"atoms,":[62],"fragments,":[63],"pattern-based":[64],"methods).":[65],"In":[66],"this":[67],"paper,":[68],"we":[69],"address":[70],"problem":[72],"structure":[75],"generation":[76,96],"by":[77,157],"revisiting":[78],"two":[79],"approaches:":[80],"fragment-based":[81],"methods":[82,86,97],"(FMs)":[83],"genetic-based":[85],"(GMs).":[87],"We":[88],"define":[89],"a":[90,99,133,140],"set":[91],"indices":[93,103,143],"compare":[95,111,147],"on":[98],"specific":[100],"task.":[101],"New":[102],"inform":[104],"about":[105],"explored":[107,117],"data":[108,114],"space":[109,115],"(coverage),":[110],"how":[112],"(representativeness),":[118],"quantifies":[120],"ratio":[122],"satisfying":[125],"requirements":[126],"(generation":[127],"specificity)":[128],"without":[129],"database":[134],"composed":[135],"real":[137],"chemicals":[138],"reference.":[141],"These":[142],"were":[144],"employed":[145],"generations":[148],"fulfilling":[151],"property":[154],"criterion,":[155],"evaluated":[156],"QSPR.":[158]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
