{"id":"https://openalex.org/W1964837176","doi":"https://doi.org/10.1007/s10822-004-6986-2","title":"The de novo design of median molecules within a property range of interest","display_name":"The de novo design of median molecules within a property range of interest","publication_year":2004,"publication_date":"2004-12-01","ids":{"openalex":"https://openalex.org/W1964837176","doi":"https://doi.org/10.1007/s10822-004-6986-2","mag":"1964837176","pmid":"https://pubmed.ncbi.nlm.nih.gov/16075308"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-004-6986-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-004-6986-2","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","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/A5101892657","display_name":"Nathan Brown","orcid":"https://orcid.org/0000-0001-9243-8699"},"institutions":[{"id":"https://openalex.org/I4210134831","display_name":"Artium Technologies (United States)","ror":"https://ror.org/03gby7r56","country_code":"US","type":"company","lineage":["https://openalex.org/I4210134831"]},{"id":"https://openalex.org/I4210164971","display_name":"Avantium (Netherlands)","ror":"https://ror.org/052kwn289","country_code":"NL","type":"company","lineage":["https://openalex.org/I4210164971"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"Nathan Brown","raw_affiliation_strings":["Avantium Technologies B.V., Amsterdam, The Netherlands","Avantium Technologies B.V"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Avantium Technologies B.V., Amsterdam, The Netherlands","institution_ids":["https://openalex.org/I4210164971"]},{"raw_affiliation_string":"Avantium Technologies B.V","institution_ids":["https://openalex.org/I4210164971","https://openalex.org/I4210134831"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5113662183","display_name":"Ben McKay","orcid":null},"institutions":[{"id":"https://openalex.org/I4210134831","display_name":"Artium Technologies (United States)","ror":"https://ror.org/03gby7r56","country_code":"US","type":"company","lineage":["https://openalex.org/I4210134831"]},{"id":"https://openalex.org/I4210164971","display_name":"Avantium (Netherlands)","ror":"https://ror.org/052kwn289","country_code":"NL","type":"company","lineage":["https://openalex.org/I4210164971"]}],"countries":["NL","US"],"is_corresponding":false,"raw_author_name":"Ben McKay","raw_affiliation_strings":["Avantium Technologies B.V"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Avantium Technologies B.V","institution_ids":["https://openalex.org/I4210164971","https://openalex.org/I4210134831"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038599370","display_name":"Johann Gasteiger","orcid":"https://orcid.org/0000-0003-2036-7144"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johann Gasteiger","raw_affiliation_strings":["University of Erlangen\u2010N\u00fcrnberg ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"University of Erlangen\u2010N\u00fcrnberg ,","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":1.3845,"has_fulltext":false,"cited_by_count":39,"citation_normalized_percentile":{"value":0.79909463,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"18","issue":"12","first_page":"761","last_page":"771"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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":0.996399998664856,"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":0.9912999868392944,"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/workflow","display_name":"Workflow","score":0.7877301573753357},{"id":"https://openalex.org/keywords/property","display_name":"Property (philosophy)","score":0.5642938017845154},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.5054104328155518},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5026450157165527},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.5007317066192627},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4928872585296631},{"id":"https://openalex.org/keywords/range","display_name":"Range (aeronautics)","score":0.4275134205818176},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.26415348052978516},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25270164012908936},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.1534007489681244},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.12449285387992859},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.11799734830856323},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.0933251678943634}],"concepts":[{"id":"https://openalex.org/C177212765","wikidata":"https://www.wikidata.org/wiki/Q627335","display_name":"Workflow","level":2,"score":0.7877301573753357},{"id":"https://openalex.org/C189950617","wikidata":"https://www.wikidata.org/wiki/Q937228","display_name":"Property (philosophy)","level":2,"score":0.5642938017845154},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.5054104328155518},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5026450157165527},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5007317066192627},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4928872585296631},{"id":"https://openalex.org/C204323151","wikidata":"https://www.wikidata.org/wiki/Q905424","display_name":"Range (aeronautics)","level":2,"score":0.4275134205818176},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.26415348052978516},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25270164012908936},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.1534007489681244},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.12449285387992859},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.11799734830856323},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0933251678943634},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0},{"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/C159985019","wikidata":"https://www.wikidata.org/wiki/Q181790","display_name":"Composite material","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D002164","descriptor_name":"Camphor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002164","descriptor_name":"Camphor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D002164","descriptor_name":"Camphor","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008610","descriptor_name":"Menthol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008610","descriptor_name":"Menthol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008610","descriptor_name":"Menthol","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012995","descriptor_name":"Solubility","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":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-004-6986-2","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-004-6986-2","pdf_url":null,"source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:16075308","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16075308","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 computer-aided molecular design","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/11","display_name":"Sustainable cities and communities","score":0.8299999833106995}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1605923270","https://openalex.org/W1789536041","https://openalex.org/W1875906722","https://openalex.org/W1985067238","https://openalex.org/W1997757562","https://openalex.org/W2003401677","https://openalex.org/W2007697155","https://openalex.org/W2021748110","https://openalex.org/W2074200087","https://openalex.org/W2096729078","https://openalex.org/W2107160601","https://openalex.org/W2111132680","https://openalex.org/W2156077095","https://openalex.org/W2294708468","https://openalex.org/W2314682592","https://openalex.org/W2952913105","https://openalex.org/W4239346200"],"related_works":["https://openalex.org/W1981780420","https://openalex.org/W2182707996","https://openalex.org/W45233828","https://openalex.org/W2964988449","https://openalex.org/W2397952901","https://openalex.org/W2029380707","https://openalex.org/W4255934811","https://openalex.org/W2465382974","https://openalex.org/W2010229520","https://openalex.org/W2131420021"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":4},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}