{"id":"https://openalex.org/W1998693213","doi":"https://doi.org/10.1021/ci050369d","title":"The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules","display_name":"The Molecule Evoluator. An Interactive Evolutionary Algorithm for the Design of Drug-Like Molecules","publication_year":2006,"publication_date":"2006-01-25","ids":{"openalex":"https://openalex.org/W1998693213","doi":"https://doi.org/10.1021/ci050369d","mag":"1998693213","pmid":"https://pubmed.ncbi.nlm.nih.gov/16562982"},"language":"en","primary_location":{"id":"doi:10.1021/ci050369d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050369d","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/A5047891732","display_name":"Eric-Wubbo Lameijer","orcid":"https://orcid.org/0000-0002-0397-0710"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Eric-Wubbo Lameijer","raw_affiliation_strings":["Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012010960","display_name":"Joost N. Kok","orcid":"https://orcid.org/0000-0002-7352-1400"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Joost N. Kok","raw_affiliation_strings":["Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5062646838","display_name":"Thomas B\u00e4ck","orcid":"https://orcid.org/0000-0001-6768-1478"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":false,"raw_author_name":"Thomas B\u00e4ck","raw_affiliation_strings":["Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5065525958","display_name":"Adriaan P. IJzerman","orcid":"https://orcid.org/0000-0002-1182-2259"},"institutions":[{"id":"https://openalex.org/I121797337","display_name":"Leiden University","ror":"https://ror.org/027bh9e22","country_code":"NL","type":"education","lineage":["https://openalex.org/I121797337"]}],"countries":["NL"],"is_corresponding":true,"raw_author_name":"Ad P. IJzerman","raw_affiliation_strings":["Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Leiden/Amsterdam Center for Drug Research, Division of Medicinal Chemistry, P.O. Box 9502, 2300RA Leiden, The Netherlands, and Leiden Institute of Advanced Computer Science, Leiden University, Niels Bohrweg 1, 2333 CA Leiden, The Netherlands","institution_ids":["https://openalex.org/I121797337"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5065525958"],"corresponding_institution_ids":["https://openalex.org/I121797337"],"apc_list":{"value":4500,"currency":"USD","value_usd":4500},"apc_paid":null,"fwci":7.2164,"has_fulltext":false,"cited_by_count":102,"citation_normalized_percentile":{"value":0.97528885,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"46","issue":"2","first_page":"545","last_page":"552"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9930999875068665,"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":0.9930999875068665,"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/T10621","display_name":"Gene Regulatory Network Analysis","score":0.9643999934196472,"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"}},{"id":"https://openalex.org/T11975","display_name":"Evolutionary Algorithms and Applications","score":0.9607999920845032,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/novelty","display_name":"Novelty","score":0.8224414587020874},{"id":"https://openalex.org/keywords/crossover","display_name":"Crossover","score":0.7287577390670776},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6498724818229675},{"id":"https://openalex.org/keywords/fitness-function","display_name":"Fitness function","score":0.5303593277931213},{"id":"https://openalex.org/keywords/function","display_name":"Function (biology)","score":0.5067234635353088},{"id":"https://openalex.org/keywords/evolutionary-algorithm","display_name":"Evolutionary algorithm","score":0.5062276721000671},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.44639503955841064},{"id":"https://openalex.org/keywords/process","display_name":"Process (computing)","score":0.4171079993247986},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.3813377022743225},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3497914671897888},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.18581759929656982},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.16918057203292847},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.15210771560668945},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12722450494766235},{"id":"https://openalex.org/keywords/evolutionary-biology","display_name":"Evolutionary biology","score":0.10650750994682312},{"id":"https://openalex.org/keywords/psychology","display_name":"Psychology","score":0.08636024594306946},{"id":"https://openalex.org/keywords/genetic-algorithm","display_name":"Genetic algorithm","score":0.08075669407844543}],"concepts":[{"id":"https://openalex.org/C2778738651","wikidata":"https://www.wikidata.org/wiki/Q16546687","display_name":"Novelty","level":2,"score":0.8224414587020874},{"id":"https://openalex.org/C122507166","wikidata":"https://www.wikidata.org/wiki/Q628906","display_name":"Crossover","level":2,"score":0.7287577390670776},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6498724818229675},{"id":"https://openalex.org/C176066374","wikidata":"https://www.wikidata.org/wiki/Q629118","display_name":"Fitness function","level":3,"score":0.5303593277931213},{"id":"https://openalex.org/C14036430","wikidata":"https://www.wikidata.org/wiki/Q3736076","display_name":"Function (biology)","level":2,"score":0.5067234635353088},{"id":"https://openalex.org/C159149176","wikidata":"https://www.wikidata.org/wiki/Q14489129","display_name":"Evolutionary algorithm","level":2,"score":0.5062276721000671},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.44639503955841064},{"id":"https://openalex.org/C98045186","wikidata":"https://www.wikidata.org/wiki/Q205663","display_name":"Process (computing)","level":2,"score":0.4171079993247986},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.3813377022743225},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3497914671897888},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.18581759929656982},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.16918057203292847},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.15210771560668945},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12722450494766235},{"id":"https://openalex.org/C78458016","wikidata":"https://www.wikidata.org/wiki/Q840400","display_name":"Evolutionary biology","level":1,"score":0.10650750994682312},{"id":"https://openalex.org/C15744967","wikidata":"https://www.wikidata.org/wiki/Q9418","display_name":"Psychology","level":0,"score":0.08636024594306946},{"id":"https://openalex.org/C8880873","wikidata":"https://www.wikidata.org/wiki/Q187787","display_name":"Genetic algorithm","level":2,"score":0.08075669407844543},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C77805123","wikidata":"https://www.wikidata.org/wiki/Q161272","display_name":"Social psychology","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":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014584","descriptor_name":"User-Computer Interface","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":"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}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci050369d","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050369d","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:16562982","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16562982","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":"Journal Article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.420.3446","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.420.3446","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cs.bham.ac.uk/~wbl/biblio/gecco2005/docs/p1969.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320320929","display_name":"Universiteit Leiden","ror":"https://ror.org/027bh9e22"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":14,"referenced_works":["https://openalex.org/W1508312673","https://openalex.org/W1550950318","https://openalex.org/W1562424368","https://openalex.org/W1573534773","https://openalex.org/W1592238003","https://openalex.org/W1975147762","https://openalex.org/W1999738209","https://openalex.org/W2017254234","https://openalex.org/W2041686943","https://openalex.org/W2058727381","https://openalex.org/W2146984355","https://openalex.org/W2151019861","https://openalex.org/W4238753141","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W69768765","https://openalex.org/W2133290654","https://openalex.org/W2393800997","https://openalex.org/W2370107514","https://openalex.org/W160858957","https://openalex.org/W1578371835","https://openalex.org/W2090325564","https://openalex.org/W2391895470","https://openalex.org/W2355477526","https://openalex.org/W3175836619"],"abstract_inverted_index":{"We":[0],"developed":[1],"a":[2,49,54,77,90,108],"software":[3],"tool":[4],"to":[5,32,67],"design":[6,64],"drug-like":[7],"molecules,":[8],"the":[9,39,45,63,68,85,96,99],"\"Molecule":[10],"Evoluator\",":[11],"which":[12,44],"we":[13,36,88],"introduce":[14],"and":[15,30,60,83],"describe":[16],"here.":[17],"An":[18],"atom-based":[19],"evolutionary":[20],"approach":[21],"was":[22,74],"used":[23],"allowing":[24],"both":[25,81],"several":[26],"types":[27],"of":[28,79,92,98,103],"mutation":[29],"crossover":[31],"occur.":[33],"The":[34],"novelty,":[35],"claim,":[37],"is":[38,105],"unprecedented":[40],"interactive":[41],"evolution,":[42],"in":[43,76,84],"user":[46],"acts":[47],"as":[48],"fitness":[50],"function.":[51],"This":[52],"brings":[53],"human":[55],"being's":[56],"creativity,":[57],"implicit":[58],"knowledge,":[59],"imagination":[61],"into":[62],"process,":[65],"next":[66],"more":[69],"standard":[70],"chemical":[71,110],"rules.":[72],"Proof-of-concept":[73],"demonstrated":[75],"number":[78,91],"ways,":[80],"computationally":[82],"lab.":[86],"Thus,":[87],"synthesized":[89],"compounds":[93],"designed":[94],"with":[95,112],"aid":[97],"Molecule":[100],"Evoluator.":[101],"One":[102],"these":[104],"described":[106],"here,":[107],"new":[109],"entity":[111],"activity":[113],"on":[114],"alpha-adrenergic":[115],"receptors.":[116]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":6},{"year":2023,"cited_by_count":5},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":12},{"year":2020,"cited_by_count":4},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":1},{"year":2017,"cited_by_count":6},{"year":2016,"cited_by_count":5},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":7}],"updated_date":"2026-08-26T07:47:46.906454","created_date":"2025-10-10T00:00:00"}
