{"id":"https://openalex.org/W1604884792","doi":"https://doi.org/10.1002/3527603743.ch11","title":"Structure Modification in Chemical Databases","display_name":"Structure Modification in Chemical Databases","publication_year":2005,"publication_date":"2005-01-26","ids":{"openalex":"https://openalex.org/W1604884792","doi":"https://doi.org/10.1002/3527603743.ch11","mag":"1604884792"},"language":"en","primary_location":{"id":"doi:10.1002/3527603743.ch11","doi":"https://doi.org/10.1002/3527603743.ch11","is_oa":false,"landing_page_url":"https://doi.org/10.1002/3527603743.ch11","pdf_url":null,"source":{"id":"https://openalex.org/S4210233354","display_name":"Methods and principles in medicinal chemistry","issn_l":"1432-4636","issn":["1432-4636","1865-0562"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Methods and Principles in Medicinal Chemistry","raw_type":"other"},"parent_works":[{"id":"https://openalex.org/W2497748342","display_name":"Chemoinformatics in Drug Discovery","relationship":"volume"}],"lineage":["https://openalex.org/W1604884792","https://openalex.org/W2497748342"],"child_works_count":0,"type":"book-chapter","is_traditional":true,"indexed_in":["crossref"],"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/A5005482561","display_name":"Peter W. Kenny","orcid":"https://orcid.org/0000-0002-3105-2909","observed_orcids":["https://orcid.org/0000-0002-3105-2909"]},"institutions":[{"id":"https://openalex.org/I105036370","display_name":"AstraZeneca (United Kingdom)","ror":"https://ror.org/04r9x1a08","country_code":"GB","type":"company","lineage":["https://openalex.org/I105036370"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Peter W. Kenny","raw_affiliation_strings":["AstraZeneca Mereside, Alderley Park, Macclesfield, SK10 4TG, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AstraZeneca Mereside, Alderley Park, Macclesfield, SK10 4TG, United Kingdom","institution_ids":["https://openalex.org/I105036370"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010925151","display_name":"Jens Sadowski","orcid":"https://orcid.org/0000-0003-3507-1047","observed_orcids":["https://orcid.org/0000-0003-3507-1047"]},"institutions":[{"id":"https://openalex.org/I4210143795","display_name":"AstraZeneca (Sweden)","ror":"https://ror.org/04wwrrg31","country_code":"SE","type":"company","lineage":["https://openalex.org/I105036370","https://openalex.org/I4210143795"]}],"countries":["SE"],"is_corresponding":false,"raw_author_name":"Jens Sadowski","raw_affiliation_strings":["AstraZeneca R&D Mo\u0308lndal, Structural Chemistry Laboratory, SC264, 43183 Mo\u0308lndal, Sweden","AstraZeneca R&D M\u00f6lndal, Structural Chemistry Laboratory, SC264, 43183 M\u00f6lndal, Sweden"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"AstraZeneca R&D Mo\u0308lndal, Structural Chemistry Laboratory, SC264, 43183 Mo\u0308lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]},{"raw_affiliation_string":"AstraZeneca R&D M\u00f6lndal, Structural Chemistry Laboratory, SC264, 43183 M\u00f6lndal, Sweden","institution_ids":["https://openalex.org/I4210143795"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.8974,"has_fulltext":false,"cited_by_count":174,"citation_normalized_percentile":{"value":0.88444444,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":97,"max":100},"biblio":{"volume":null,"issue":null,"first_page":"271","last_page":"285"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9940999746322632,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.0006000000284984708,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T12527","display_name":"Chemistry and Stereochemistry Studies","score":0.0005000000237487257,"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/chemical-databases","display_name":"chemical databases","score":0.8109999895095825},{"id":"https://openalex.org/keywords/structural-modification","display_name":"structural modification","score":0.8539999723434448},{"id":"https://openalex.org/keywords/tautomerism","display_name":"tautomerism","score":0.7919999957084656},{"id":"https://openalex.org/keywords/protonation","display_name":"protonation","score":0.7409999966621399},{"id":"https://openalex.org/keywords/formal-charge","display_name":"formal charge","score":0.9950000047683716},{"id":"https://openalex.org/keywords/ionization-state","display_name":"ionization state","score":0.7269999980926514},{"id":"https://openalex.org/keywords/nitrogen-configuration","display_name":"nitrogen configuration","score":0.6430000066757202},{"id":"https://openalex.org/keywords/duplicate-removal","display_name":"duplicate removal","score":0.9409999847412109},{"id":"https://openalex.org/keywords/molecular-docking","display_name":"molecular docking","score":0.7260000109672546},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.4519999921321869}],"concepts":[{"id":"https://openalex.org/C111233374","wikidata":"https://www.wikidata.org/wiki/Q334640","display_name":"Tautomer","level":2,"score":0.9812226295471191},{"id":"https://openalex.org/C30095370","wikidata":"https://www.wikidata.org/wiki/Q899488","display_name":"Protonation","level":3,"score":0.8582819700241089},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5182997584342957},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4368167519569397},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.41772350668907166},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4006742537021637},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.3897404670715332},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.23595356941223145},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.12421548366546631},{"id":"https://openalex.org/C145148216","wikidata":"https://www.wikidata.org/wiki/Q36496","display_name":"Ion","level":2,"score":0.07011967897415161},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1002/3527603743.ch11","doi":"https://doi.org/10.1002/3527603743.ch11","is_oa":false,"landing_page_url":"https://doi.org/10.1002/3527603743.ch11","pdf_url":null,"source":{"id":"https://openalex.org/S4210233354","display_name":"Methods and principles in medicinal chemistry","issn_l":"1432-4636","issn":["1432-4636","1865-0562"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["cwts-core"],"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"book series"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Methods and Principles in Medicinal Chemistry","raw_type":"other"}],"best_oa_location":null,"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2099258180","https://openalex.org/W432201381","https://openalex.org/W2005793534","https://openalex.org/W1509811918","https://openalex.org/W1492531302","https://openalex.org/W2014687677","https://openalex.org/W1489549753","https://openalex.org/W1983283443","https://openalex.org/W2950072214","https://openalex.org/W1977196394"],"abstract_inverted_index":{"This":[0],"chapter":[1],"contains":[2],"sections":[3],"titled:":[4],"Introduction":[5],"Permute":[6],"Protonation":[7,24],"and":[8,25,30,38],"Formal":[9,26],"Charges":[10,27],"Tautomerism":[11,28],"Nitrogen":[12],"Configurations":[13],"Duplicate":[14],"Removal":[15],"Nested":[16],"Loop":[17],"Application":[18],"Statistics":[19],"Impact":[20],"on":[21],"Docking":[22],"Leatherface":[23],"Ionization":[29],"Tautomer":[31],"Model":[32],"Relationships":[33],"between":[34],"Structures":[35],"Substructural":[36],"Searching":[37],"Analysis":[39],"Concluding":[40],"Remarks":[41]},"counts_by_year":[{"year":2026,"cited_by_count":4},{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":8},{"year":2023,"cited_by_count":9},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":13},{"year":2020,"cited_by_count":14},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":12},{"year":2017,"cited_by_count":14},{"year":2016,"cited_by_count":9},{"year":2015,"cited_by_count":13},{"year":2014,"cited_by_count":19},{"year":2013,"cited_by_count":9},{"year":2012,"cited_by_count":8}],"updated_date":"2026-11-14T11:04:58.165337","created_date":"2016-06-24T00:00:00"}