{"id":"https://openalex.org/W1973652931","doi":"https://doi.org/10.1007/s10822-006-9078-7","title":"Efficient overlay of small organic molecules using 3D pharmacophores","display_name":"Efficient overlay of small organic molecules using 3D pharmacophores","publication_year":2006,"publication_date":"2006-10-18","ids":{"openalex":"https://openalex.org/W1973652931","doi":"https://doi.org/10.1007/s10822-006-9078-7","mag":"1973652931","pmid":"https://pubmed.ncbi.nlm.nih.gov/17051340"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-006-9078-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-006-9078-7","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/A5078916398","display_name":"Gerhard Wolber","orcid":"https://orcid.org/0000-0002-5344-0048"},"institutions":[{"id":"https://openalex.org/I4210137046","display_name":"Inte:Ligand (Austria)","ror":"https://ror.org/03k462x97","country_code":"AT","type":"company","lineage":["https://openalex.org/I4210137046"]}],"countries":["AT"],"is_corresponding":true,"raw_author_name":"Gerhard Wolber","raw_affiliation_strings":["Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, Vienna 1070, Austria. wolber@inteligand.com","Inte:Ligand Softwareentwickungs- und Consulting GmbH, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, Vienna 1070, Austria. wolber@inteligand.com","institution_ids":["https://openalex.org/I4210137046"]},{"raw_affiliation_string":"Inte:Ligand Softwareentwickungs- und Consulting GmbH, Vienna, Austria","institution_ids":["https://openalex.org/I4210137046"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017797121","display_name":"Alois A. Dornhofer","orcid":null},"institutions":[{"id":"https://openalex.org/I4210137046","display_name":"Inte:Ligand (Austria)","ror":"https://ror.org/03k462x97","country_code":"AT","type":"company","lineage":["https://openalex.org/I4210137046"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Alois A. Dornhofer","raw_affiliation_strings":["Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, Vienna, 1070, Austria","Inte:Ligand Softwareentwickungs- und Consulting GmbH, Vienna, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Inte:Ligand Softwareentwickungs- und Consulting GmbH, Mariahilferstrasse 74B/11, Vienna, 1070, Austria","institution_ids":["https://openalex.org/I4210137046"]},{"raw_affiliation_string":"Inte:Ligand Softwareentwickungs- und Consulting GmbH, Vienna, Austria","institution_ids":["https://openalex.org/I4210137046"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5022361290","display_name":"Thierry Langer","orcid":"https://orcid.org/0000-0002-5242-1240"},"institutions":[{"id":"https://openalex.org/I190249584","display_name":"Universit\u00e4t Innsbruck","ror":"https://ror.org/054pv6659","country_code":"AT","type":"education","lineage":["https://openalex.org/I190249584"]}],"countries":["AT"],"is_corresponding":false,"raw_author_name":"Thierry Langer","raw_affiliation_strings":["Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innrain 52a, Innsbruck, 6020, Austria","Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innsbruck, Austria"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innrain 52a, Innsbruck, 6020, Austria","institution_ids":["https://openalex.org/I190249584"]},{"raw_affiliation_string":"Computer-Aided Molecular Design Group, Center of Molecular Biology Innsbruck, Institute of Pharmacy, Innsbruck, Austria","institution_ids":["https://openalex.org/I190249584"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5078916398"],"corresponding_institution_ids":["https://openalex.org/I4210137046"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":null,"fwci":10.1198,"has_fulltext":false,"cited_by_count":313,"citation_normalized_percentile":{"value":0.9861338,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"20","issue":"12","first_page":"773","last_page":"788"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9965999722480774,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/pharmacophore","display_name":"Pharmacophore","score":0.9504138231277466},{"id":"https://openalex.org/keywords/macromolecule","display_name":"Macromolecule","score":0.6207156777381897},{"id":"https://openalex.org/keywords/overlay","display_name":"Overlay","score":0.6204866170883179},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5396270155906677},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.49145829677581787},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.46346771717071533},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.4467070698738098},{"id":"https://openalex.org/keywords/point","display_name":"Point (geometry)","score":0.4436420798301697},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4424751102924347},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.40472203493118286},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.2055853307247162},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.16034510731697083},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.12399622797966003},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1076943576335907},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.073050856590271}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9504138231277466},{"id":"https://openalex.org/C204389451","wikidata":"https://www.wikidata.org/wiki/Q178593","display_name":"Macromolecule","level":2,"score":0.6207156777381897},{"id":"https://openalex.org/C136085584","wikidata":"https://www.wikidata.org/wiki/Q910289","display_name":"Overlay","level":2,"score":0.6204866170883179},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5396270155906677},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.49145829677581787},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.46346771717071533},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.4467070698738098},{"id":"https://openalex.org/C28719098","wikidata":"https://www.wikidata.org/wiki/Q44946","display_name":"Point (geometry)","level":2,"score":0.4436420798301697},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4424751102924347},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.40472203493118286},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.2055853307247162},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.16034510731697083},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.12399622797966003},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1076943576335907},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.073050856590271},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"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/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"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/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"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":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D046911","descriptor_name":"Macromolecular Substances","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1007/s10822-006-9078-7","is_oa":false,"landing_page_url":"https://doi.org/10.1007/s10822-006-9078-7","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:17051340","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/17051340","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":29,"referenced_works":["https://openalex.org/W1497828738","https://openalex.org/W1575639801","https://openalex.org/W1963601733","https://openalex.org/W1995852445","https://openalex.org/W2002755329","https://openalex.org/W2003649830","https://openalex.org/W2009000921","https://openalex.org/W2024634150","https://openalex.org/W2039047003","https://openalex.org/W2046311259","https://openalex.org/W2067216985","https://openalex.org/W2079402514","https://openalex.org/W2082035334","https://openalex.org/W2108107014","https://openalex.org/W2116007667","https://openalex.org/W2130479394","https://openalex.org/W2132040980","https://openalex.org/W2136567909","https://openalex.org/W2140268969","https://openalex.org/W2140384824","https://openalex.org/W2150496339","https://openalex.org/W2167062204","https://openalex.org/W2208203352","https://openalex.org/W2210622668","https://openalex.org/W2222512263","https://openalex.org/W2394680179","https://openalex.org/W2410808102","https://openalex.org/W2462708435","https://openalex.org/W2949387234"],"related_works":["https://openalex.org/W3184587995","https://openalex.org/W2943414817","https://openalex.org/W1605005150","https://openalex.org/W3092402433","https://openalex.org/W2385923153","https://openalex.org/W2902128418","https://openalex.org/W2511683653","https://openalex.org/W187265897","https://openalex.org/W4255394524","https://openalex.org/W2181313142"],"abstract_inverted_index":null,"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":11},{"year":2023,"cited_by_count":22},{"year":2022,"cited_by_count":20},{"year":2021,"cited_by_count":16},{"year":2020,"cited_by_count":23},{"year":2019,"cited_by_count":9},{"year":2018,"cited_by_count":17},{"year":2017,"cited_by_count":13},{"year":2016,"cited_by_count":18},{"year":2015,"cited_by_count":30},{"year":2014,"cited_by_count":26},{"year":2013,"cited_by_count":15},{"year":2012,"cited_by_count":20}],"updated_date":"2026-06-19T17:40:00.097472","created_date":"2025-10-10T00:00:00"}