{"id":"https://openalex.org/W2981767049","doi":"https://doi.org/10.1007/s10822-019-00234-8","title":"BRADSHAW: a system for automated molecular design","display_name":"BRADSHAW: a system for automated molecular design","publication_year":2019,"publication_date":"2019-10-21","ids":{"openalex":"https://openalex.org/W2981767049","doi":"https://doi.org/10.1007/s10822-019-00234-8","mag":"2981767049","pmid":"https://pubmed.ncbi.nlm.nih.gov/31637565"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-019-00234-8","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00234-8","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00234-8.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","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":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00234-8.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5045116564","display_name":"Darren V. S. Green","orcid":"https://orcid.org/0000-0001-9063-2754"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]},{"id":"https://openalex.org/I2800110054","display_name":"Age UK","ror":"https://ror.org/050x9d346","country_code":"GB","type":"nonprofit","lineage":["https://openalex.org/I2800110054"]}],"countries":["GB"],"is_corresponding":true,"raw_author_name":"Darren V. S. Green","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK. darren.vs.green@gsk.com","Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK"],"raw_orcid":"https://orcid.org/0000-0001-9063-2754","affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK. darren.vs.green@gsk.com","institution_ids":["https://openalex.org/I2800110054"]},{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079075074","display_name":"Stephen D. Pickett","orcid":"https://orcid.org/0000-0002-0958-9830"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stephen Pickett","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003760179","display_name":"Chris Luscombe","orcid":null},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Chris Luscombe","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5041383929","display_name":"Stefan Senger","orcid":"https://orcid.org/0000-0002-7188-9607"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Stefan Senger","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084806194","display_name":"David Marcus","orcid":"https://orcid.org/0000-0001-8932-4906"},"institutions":[{"id":"https://openalex.org/I188950975","display_name":"GlaxoSmithKline (United Kingdom)","ror":"https://ror.org/01xsqw823","country_code":"GB","type":"company","lineage":["https://openalex.org/I188950975"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David Marcus","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, Gunnels Wood Road, Stevenage, Hertfordshire, SG1 2NY, UK","institution_ids":["https://openalex.org/I188950975"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027894107","display_name":"Jamel Meslamani","orcid":"https://orcid.org/0000-0002-0115-1527"},"institutions":[{"id":"https://openalex.org/I2802890147","display_name":"South College","ror":"https://ror.org/01fryje29","country_code":"US","type":"education","lineage":["https://openalex.org/I2802890147"]},{"id":"https://openalex.org/I4210114143","display_name":"GlaxoSmithKline (United States)","ror":"https://ror.org/025vn3989","country_code":"US","type":"company","lineage":["https://openalex.org/I188950975","https://openalex.org/I4210114143"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jamel Meslamani","raw_affiliation_strings":["Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Molecular Design, Data and Computational Sciences, GlaxoSmithKline, 1250 South Collegeville Road, Collegeville, PA, 19426, USA","institution_ids":["https://openalex.org/I2802890147","https://openalex.org/I4210114143"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5080791782","display_name":"David Brett","orcid":null},"institutions":[{"id":"https://openalex.org/I4210092990","display_name":"Tessella (United Kingdom)","ror":"https://ror.org/00fpcwp04","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210092990"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"David Brett","raw_affiliation_strings":["Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK","institution_ids":["https://openalex.org/I4210092990"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5020078919","display_name":"Adam J. Powell","orcid":"https://orcid.org/0000-0003-1489-7026"},"institutions":[{"id":"https://openalex.org/I4210092990","display_name":"Tessella (United Kingdom)","ror":"https://ror.org/00fpcwp04","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210092990"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Adam Powell","raw_affiliation_strings":["Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK","institution_ids":["https://openalex.org/I4210092990"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082949144","display_name":"J.M. Robbez Masson","orcid":null},"institutions":[{"id":"https://openalex.org/I4210092990","display_name":"Tessella (United Kingdom)","ror":"https://ror.org/00fpcwp04","country_code":"GB","type":"company","lineage":["https://openalex.org/I4210092990"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jonathan Masson","raw_affiliation_strings":["Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Tessella Ltd, Walkern Road, Stevenage, Hertfordshire, SG1 3QP, UK","institution_ids":["https://openalex.org/I4210092990"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5045116564"],"corresponding_institution_ids":["https://openalex.org/I188950975","https://openalex.org/I2800110054"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":9.5014,"has_fulltext":true,"cited_by_count":70,"citation_normalized_percentile":{"value":0.9838244,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"34","issue":"7","first_page":"747","last_page":"765"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.9789999723434448,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.8645082712173462},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6945614814758301},{"id":"https://openalex.org/keywords/automation","display_name":"Automation","score":0.6924257278442383},{"id":"https://openalex.org/keywords/simple","display_name":"Simple (philosophy)","score":0.6435425877571106},{"id":"https://openalex.org/keywords/field","display_name":"Field (mathematics)","score":0.5856249332427979},{"id":"https://openalex.org/keywords/software-engineering","display_name":"Software engineering","score":0.5521044135093689},{"id":"https://openalex.org/keywords/interface","display_name":"Interface (matter)","score":0.5429996252059937},{"id":"https://openalex.org/keywords/software","display_name":"Software","score":0.52703458070755},{"id":"https://openalex.org/keywords/laboratory-automation","display_name":"Laboratory automation","score":0.4786992371082306},{"id":"https://openalex.org/keywords/scale","display_name":"Scale (ratio)","score":0.41365039348602295},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3784308433532715},{"id":"https://openalex.org/keywords/human\u2013computer-interaction","display_name":"Human\u2013computer interaction","score":0.3282864987850189},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.2404097616672516},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.17123720049858093},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.14944744110107422},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.11159184575080872}],"concepts":[{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.8645082712173462},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6945614814758301},{"id":"https://openalex.org/C115901376","wikidata":"https://www.wikidata.org/wiki/Q184199","display_name":"Automation","level":2,"score":0.6924257278442383},{"id":"https://openalex.org/C2780586882","wikidata":"https://www.wikidata.org/wiki/Q7520643","display_name":"Simple (philosophy)","level":2,"score":0.6435425877571106},{"id":"https://openalex.org/C9652623","wikidata":"https://www.wikidata.org/wiki/Q190109","display_name":"Field (mathematics)","level":2,"score":0.5856249332427979},{"id":"https://openalex.org/C115903868","wikidata":"https://www.wikidata.org/wiki/Q80993","display_name":"Software engineering","level":1,"score":0.5521044135093689},{"id":"https://openalex.org/C113843644","wikidata":"https://www.wikidata.org/wiki/Q901882","display_name":"Interface (matter)","level":4,"score":0.5429996252059937},{"id":"https://openalex.org/C2777904410","wikidata":"https://www.wikidata.org/wiki/Q7397","display_name":"Software","level":2,"score":0.52703458070755},{"id":"https://openalex.org/C85135244","wikidata":"https://www.wikidata.org/wiki/Q1799487","display_name":"Laboratory automation","level":3,"score":0.4786992371082306},{"id":"https://openalex.org/C2778755073","wikidata":"https://www.wikidata.org/wiki/Q10858537","display_name":"Scale (ratio)","level":2,"score":0.41365039348602295},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3784308433532715},{"id":"https://openalex.org/C107457646","wikidata":"https://www.wikidata.org/wiki/Q207434","display_name":"Human\u2013computer interaction","level":1,"score":0.3282864987850189},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.2404097616672516},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.17123720049858093},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.14944744110107422},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.11159184575080872},{"id":"https://openalex.org/C78519656","wikidata":"https://www.wikidata.org/wiki/Q101333","display_name":"Mechanical engineering","level":1,"score":0.0},{"id":"https://openalex.org/C129307140","wikidata":"https://www.wikidata.org/wiki/Q6795880","display_name":"Maximum bubble pressure method","level":3,"score":0.0},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"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/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","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/C202444582","wikidata":"https://www.wikidata.org/wiki/Q837863","display_name":"Pure mathematics","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C157915830","wikidata":"https://www.wikidata.org/wiki/Q2928001","display_name":"Bubble","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000069550","descriptor_name":"Machine Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D000080911","descriptor_name":"Cheminformatics","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","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":"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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":true},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000639","qualifier_name":"trends","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000706","qualifier_name":"statistics & numerical data","is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D057188","descriptor_name":"Workflow","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D058917","descriptor_name":"Adenosine A2 Receptor Antagonists","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D061965","descriptor_name":"Matrix Metalloproteinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1007/s10822-019-00234-8","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00234-8","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00234-8.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:31637565","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31637565","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},{"id":"pmh:oai:pubmedcentral.nih.gov:7292824","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/7292824","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-019-00234-8","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00234-8","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00234-8.pdf","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Industry, innovation and infrastructure","id":"https://metadata.un.org/sdg/9","score":0.5}],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2981767049.pdf","grobid_xml":"https://content.openalex.org/works/W2981767049.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W117268171","https://openalex.org/W1550224044","https://openalex.org/W1552685756","https://openalex.org/W1594354831","https://openalex.org/W1974419458","https://openalex.org/W1979189217","https://openalex.org/W1982597534","https://openalex.org/W1988037271","https://openalex.org/W1991238353","https://openalex.org/W1991286793","https://openalex.org/W1992008046","https://openalex.org/W2000096562","https://openalex.org/W2001623468","https://openalex.org/W2002285059","https://openalex.org/W2005518172","https://openalex.org/W2009299989","https://openalex.org/W2010421708","https://openalex.org/W2013360888","https://openalex.org/W2014678042","https://openalex.org/W2017398555","https://openalex.org/W2022476850","https://openalex.org/W2027376226","https://openalex.org/W2030333717","https://openalex.org/W2030924205","https://openalex.org/W2034475831","https://openalex.org/W2056910808","https://openalex.org/W2058015994","https://openalex.org/W2058801252","https://openalex.org/W2063645180","https://openalex.org/W2065651723","https://openalex.org/W2071302369","https://openalex.org/W2086358466","https://openalex.org/W2087952495","https://openalex.org/W2097559461","https://openalex.org/W2125109129","https://openalex.org/W2143216536","https://openalex.org/W2154670681","https://openalex.org/W2322193123","https://openalex.org/W2401258374","https://openalex.org/W2439534341","https://openalex.org/W2480795661","https://openalex.org/W2565684601","https://openalex.org/W2569884841","https://openalex.org/W2578240541","https://openalex.org/W2580919858","https://openalex.org/W2610148085","https://openalex.org/W2610183392","https://openalex.org/W2734982589","https://openalex.org/W2736137960","https://openalex.org/W2751756351","https://openalex.org/W2761529199","https://openalex.org/W2762616998","https://openalex.org/W2775714759","https://openalex.org/W2783658781","https://openalex.org/W2796557543","https://openalex.org/W2799435340","https://openalex.org/W2800931251","https://openalex.org/W2805177834","https://openalex.org/W2808478388","https://openalex.org/W2809545873","https://openalex.org/W2896900849","https://openalex.org/W2900694120","https://openalex.org/W2903425689","https://openalex.org/W2904656109","https://openalex.org/W2911107164","https://openalex.org/W2923928745","https://openalex.org/W2951784549","https://openalex.org/W2953128081","https://openalex.org/W2963609389","https://openalex.org/W2967422457","https://openalex.org/W3015208165","https://openalex.org/W3086353311","https://openalex.org/W3116865743"],"related_works":["https://openalex.org/W2405165464","https://openalex.org/W89248693","https://openalex.org/W2468594494","https://openalex.org/W4389474662","https://openalex.org/W347754661","https://openalex.org/W4376631069","https://openalex.org/W2521461382","https://openalex.org/W2000784794","https://openalex.org/W2407611372","https://openalex.org/W2004168701"],"abstract_inverted_index":{"This":[0],"paper":[1],"introduces":[2],"BRADSHAW":[3],"(Biological":[4],"Response":[5],"Analysis":[6],"and":[7,32,80,87],"Design":[8],"System":[9],"using":[10],"an":[11],"Heterogenous,":[12],"Automated":[13],"Workflow),":[14],"a":[15,58,64,72],"system":[16,70],"for":[17,24],"automated":[18,47],"molecular":[19],"design":[20,48,79],"which":[21],"integrates":[22],"methods":[23],"chemical":[25],"structure":[26],"generation,":[27],"experimental":[28,78],"design,":[29],"active":[30],"learning":[31,90],"cheminformatics":[33,86],"tools.":[34],"The":[35,69],"simple":[36],"user":[37],"interface":[38],"is":[39,63],"designed":[40],"to":[41,44,54],"facilitate":[42],"access":[43],"large":[45],"scale":[46],"whilst":[49],"minimising":[50],"software":[51],"development":[52],"required":[53],"introduce":[55],"new":[56],"algorithms,":[57],"critical":[59],"requirement":[60],"in":[61],"what":[62],"very":[65],"fast":[66],"moving":[67],"field.":[68],"embodies":[71],"philosophy":[73],"of":[74,83],"automation,":[75],"best":[76],"practice,":[77],"the":[81],"use":[82],"both":[84],"traditional":[85],"modern":[88],"machine":[89],"algorithms.":[91]},"counts_by_year":[{"year":2026,"cited_by_count":6},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":7},{"year":2023,"cited_by_count":10},{"year":2022,"cited_by_count":11},{"year":2021,"cited_by_count":15},{"year":2020,"cited_by_count":14},{"year":2019,"cited_by_count":1}],"updated_date":"2026-06-20T22:02:38.213706","created_date":"2019-11-01T00:00:00"}
