{"id":"https://openalex.org/W2040948463","doi":"https://doi.org/10.1007/s10822-011-9473-6","title":"De novo design by pharmacophore-based searches in fragment spaces","display_name":"De novo design by pharmacophore-based searches in fragment spaces","publication_year":2011,"publication_date":"2011-09-15","ids":{"openalex":"https://openalex.org/W2040948463","doi":"https://doi.org/10.1007/s10822-011-9473-6","mag":"2040948463","pmid":"https://pubmed.ncbi.nlm.nih.gov/21922280"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-011-9473-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-011-9473-6","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/A5051614433","display_name":"Tobias Lippert","orcid":null},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Tobias Lippert","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146 Hamburg, Germany","UNIVERSITY OF HAMBURG"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146 Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"UNIVERSITY OF HAMBURG","institution_ids":["https://openalex.org/I159176309"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5059481994","display_name":"Tanja Schulz\u2010Gasch","orcid":null},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Tanja Schulz-Gasch","raw_affiliation_strings":["Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","F. Hoffmann-La Roche Ltd\u00a0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]},{"raw_affiliation_string":"F. Hoffmann-La Roche Ltd\u00a0","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048937740","display_name":"Olivier Roche","orcid":"https://orcid.org/0000-0002-6751-6904"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Olivier Roche","raw_affiliation_strings":["Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","F. Hoffmann-La Roche Ltd\u00a0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]},{"raw_affiliation_string":"F. Hoffmann-La Roche Ltd\u00a0","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021939092","display_name":"Wolfgang Guba","orcid":"https://orcid.org/0000-0002-3285-5957"},"institutions":[{"id":"https://openalex.org/I118019719","display_name":"Roche (Switzerland)","ror":"https://ror.org/00by1q217","country_code":"CH","type":"company","lineage":["https://openalex.org/I118019719"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Wolfgang Guba","raw_affiliation_strings":["Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","F. Hoffmann-La Roche Ltd\u00a0"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pharmaceutical Division, F. Hoffmann-La Roche Ltd, 4070, Basel, Switzerland","institution_ids":["https://openalex.org/I118019719"]},{"raw_affiliation_string":"F. Hoffmann-La Roche Ltd\u00a0","institution_ids":["https://openalex.org/I118019719"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083205378","display_name":"Matthias Rarey","orcid":"https://orcid.org/0000-0002-9553-6531"},"institutions":[{"id":"https://openalex.org/I159176309","display_name":"Universit\u00e4t Hamburg","ror":"https://ror.org/00g30e956","country_code":"DE","type":"education","lineage":["https://openalex.org/I159176309"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Matthias Rarey","raw_affiliation_strings":["Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","UNIVERSITY OF HAMBURG"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Center for Bioinformatics, University of Hamburg, Bundesstr. 43, 20146, Hamburg, Germany","institution_ids":["https://openalex.org/I159176309"]},{"raw_affiliation_string":"UNIVERSITY OF HAMBURG","institution_ids":["https://openalex.org/I159176309"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":3.2614,"has_fulltext":false,"cited_by_count":19,"citation_normalized_percentile":{"value":0.91857059,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"25","issue":"10","first_page":"931","last_page":"945"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9987000226974487,"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/T11440","display_name":"Click Chemistry and Applications","score":0.9983000159263611,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/pharmacophore","display_name":"Pharmacophore","score":0.9888724088668823},{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.833992600440979},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6289902329444885},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5394279956817627},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.532039999961853},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.4417729675769806},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3861294090747833},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.35009974241256714},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.21462470293045044},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20677372813224792},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.18410122394561768},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.16601324081420898},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.09127810597419739},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.05560570955276489}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9888724088668823},{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.833992600440979},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6289902329444885},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5394279956817627},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.532039999961853},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.4417729675769806},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3861294090747833},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.35009974241256714},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.21462470293045044},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20677372813224792},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.18410122394561768},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.16601324081420898},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.09127810597419739},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.05560570955276489},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.0}],"mesh":[{"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":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010446","descriptor_name":"Peptide Fragments","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011505","descriptor_name":"Protein-Tyrosine Kinases","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","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":"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},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016044","descriptor_name":"Fusion Proteins, bcr-abl","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D052246","descriptor_name":"Cyclooxygenase 2 Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-011-9473-6","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-011-9473-6","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:21922280","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/21922280","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":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":41,"referenced_works":["https://openalex.org/W78991851","https://openalex.org/W1509196567","https://openalex.org/W1515295470","https://openalex.org/W1518367201","https://openalex.org/W1578639442","https://openalex.org/W1592966248","https://openalex.org/W1969559577","https://openalex.org/W1977002154","https://openalex.org/W1991286793","https://openalex.org/W1992394739","https://openalex.org/W1998723350","https://openalex.org/W2001072463","https://openalex.org/W2001284100","https://openalex.org/W2005671628","https://openalex.org/W2019504379","https://openalex.org/W2022476850","https://openalex.org/W2024060531","https://openalex.org/W2026654481","https://openalex.org/W2029295388","https://openalex.org/W2030850720","https://openalex.org/W2032924120","https://openalex.org/W2035292911","https://openalex.org/W2035753075","https://openalex.org/W2038935913","https://openalex.org/W2039709045","https://openalex.org/W2041686943","https://openalex.org/W2050458179","https://openalex.org/W2058812423","https://openalex.org/W2060531713","https://openalex.org/W2062338388","https://openalex.org/W2066580628","https://openalex.org/W2074978477","https://openalex.org/W2089248273","https://openalex.org/W2132629607","https://openalex.org/W2143419487","https://openalex.org/W2144659448","https://openalex.org/W2161835431","https://openalex.org/W2203775767","https://openalex.org/W2208203352","https://openalex.org/W2216385431","https://openalex.org/W4388116994"],"related_works":["https://openalex.org/W3184587995","https://openalex.org/W2197392606","https://openalex.org/W2943414817","https://openalex.org/W1605005150","https://openalex.org/W2716636539","https://openalex.org/W3092402433","https://openalex.org/W2385923153","https://openalex.org/W2902128418","https://openalex.org/W2511683653","https://openalex.org/W187265897"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":2},{"year":2014,"cited_by_count":2},{"year":2013,"cited_by_count":5},{"year":2012,"cited_by_count":3}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}
