{"id":"https://openalex.org/W3016880873","doi":null,"title":"Application and Development of Computational Methods for Ligand-Based Virtual Screening","display_name":"Application and Development of Computational Methods for Ligand-Based Virtual Screening","publication_year":2014,"publication_date":"2014-05-20","ids":{"openalex":"https://openalex.org/W3016880873","mag":"3016880873"},"language":"en","primary_location":{"id":"pmh:oai:bonndoc.ulb.uni-bonn.de:20.500.11811/6081","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11811/6081","pdf_url":"http://hdl.handle.net/20.500.11811/6081","source":{"id":"https://openalex.org/S4306402493","display_name":"bonndoc (University of Bonn)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I135140700","host_organization_name":"University of Bonn","host_organization_lineage":["https://openalex.org/I135140700"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"doc-type:doctoralThesis"},"volume":null,"type":"dissertation","is_traditional":true,"indexed_in":[],"open_access":{"is_oa":true,"oa_status":"green","oa_url":"http://hdl.handle.net/20.500.11811/6081","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5110045655","display_name":"Kathrin Heikamp","orcid":null,"observed_orcids":[]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Kathrin Heikamp","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5110045655"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":null,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":null,"cited_by_percentile_year":null,"biblio":{"volume":null,"issue":null,"first_page":null,"last_page":null},"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/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":1.0,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.0,"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"}},{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.0,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/ligand-based-virtual-screening","display_name":"ligand-based virtual screening","score":1.0},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"support vector machine","score":0.921999990940094},{"id":"https://openalex.org/keywords/similarity-search","display_name":"similarity search","score":0.8360000252723694},{"id":"https://openalex.org/keywords/feature-selection","display_name":"feature selection","score":0.8450000286102295},{"id":"https://openalex.org/keywords/multi-target-drug-discovery","display_name":"multi-target drug discovery","score":0.597000002861023},{"id":"https://openalex.org/keywords/activity-cliffs","display_name":"activity cliffs","score":0.875},{"id":"https://openalex.org/keywords/kernel-function-design","display_name":"kernel function design","score":0.8539999723434448},{"id":"https://openalex.org/keywords/hit-identification","display_name":"hit identification","score":0.5270000100135803}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5916531682014465},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5320644974708557},{"id":"https://openalex.org/C2776542497","wikidata":"https://www.wikidata.org/wiki/Q5266672","display_name":"Development (topology)","level":2,"score":0.4772998094558716},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3600578010082245},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3442115783691406},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20518437027931213},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1868247389793396},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.17056328058242798},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.143304705619812},{"id":"https://openalex.org/C134306372","wikidata":"https://www.wikidata.org/wiki/Q7754","display_name":"Mathematical analysis","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"pmh:oai:bonndoc.ulb.uni-bonn.de:20.500.11811/6081","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11811/6081","pdf_url":"http://hdl.handle.net/20.500.11811/6081","source":{"id":"https://openalex.org/S4306402493","display_name":"bonndoc (University of Bonn)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I135140700","host_organization_name":"University of Bonn","host_organization_lineage":["https://openalex.org/I135140700"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"doc-type:doctoralThesis"},{"id":"mag:3016880873","doi":null,"is_oa":false,"landing_page_url":"https://bonndoc.ulb.uni-bonn.de/xmlui/bitstream/20.500.11811/6081/1/3582.pdf","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":{"id":"pmh:oai:bonndoc.ulb.uni-bonn.de:20.500.11811/6081","doi":null,"is_oa":true,"landing_page_url":"http://hdl.handle.net/20.500.11811/6081","pdf_url":"http://hdl.handle.net/20.500.11811/6081","source":{"id":"https://openalex.org/S4306402493","display_name":"bonndoc (University of Bonn)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I135140700","host_organization_name":"University of Bonn","host_organization_lineage":["https://openalex.org/I135140700"],"host_organization_lineage_names":[],"type":"repository"},"license":"public-domain","license_id":"https://openalex.org/licenses/public-domain","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"doc-type:doctoralThesis"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3016880873.pdf","grobid_xml":"https://content.openalex.org/works/W3016880873.grobid-xml"},"referenced_works_count":73,"referenced_works":["https://openalex.org/W13034104","https://openalex.org/W85350352","https://openalex.org/W330953206","https://openalex.org/W1547701650","https://openalex.org/W1570448133","https://openalex.org/W1576520375","https://openalex.org/W1578823576","https://openalex.org/W1906861545","https://openalex.org/W1950002291","https://openalex.org/W1968506227","https://openalex.org/W1972821149","https://openalex.org/W1974166884","https://openalex.org/W1983610905","https://openalex.org/W1986280275","https://openalex.org/W1988037271","https://openalex.org/W1988534836","https://openalex.org/W1996929582","https://openalex.org/W1999318832","https://openalex.org/W2000541041","https://openalex.org/W2002925793","https://openalex.org/W2005465759","https://openalex.org/W2005518172","https://openalex.org/W2012876750","https://openalex.org/W2015558379","https://openalex.org/W2015907087","https://openalex.org/W2021630848","https://openalex.org/W2022478977","https://openalex.org/W2024898509","https://openalex.org/W2025556769","https://openalex.org/W2027376226","https://openalex.org/W2027482274","https://openalex.org/W2031296931","https://openalex.org/W2031693724","https://openalex.org/W2041046391","https://openalex.org/W2042007894","https://openalex.org/W2045017572","https://openalex.org/W2049454409","https://openalex.org/W2052922662","https://openalex.org/W2056881083","https://openalex.org/W2059274030","https://openalex.org/W2067866176","https://openalex.org/W2074978477","https://openalex.org/W2077004593","https://openalex.org/W2078240823","https://openalex.org/W2078877418","https://openalex.org/W2080233845","https://openalex.org/W2081301924","https://openalex.org/W2085946956","https://openalex.org/W2087347434","https://openalex.org/W2096541451","https://openalex.org/W2096560421","https://openalex.org/W2096729078","https://openalex.org/W2096864392","https://openalex.org/W2099536767","https://openalex.org/W2100672820","https://openalex.org/W2108995755","https://openalex.org/W2112912103","https://openalex.org/W2122629583","https://openalex.org/W2127760066","https://openalex.org/W2139212933","https://openalex.org/W2156909104","https://openalex.org/W2165557159","https://openalex.org/W2165618135","https://openalex.org/W2168029744","https://openalex.org/W2176516200","https://openalex.org/W2177508090","https://openalex.org/W2214067381","https://openalex.org/W2330150548","https://openalex.org/W2413828568","https://openalex.org/W2515380823","https://openalex.org/W2949243165","https://openalex.org/W3119651796","https://openalex.org/W3165931875"],"related_works":["https://openalex.org/W2118581990","https://openalex.org/W1977331780","https://openalex.org/W2024610405","https://openalex.org/W3003855012","https://openalex.org/W2174991771","https://openalex.org/W2017314173","https://openalex.org/W2177026622","https://openalex.org/W3206219789","https://openalex.org/W4394679293","https://openalex.org/W3213530827"],"abstract_inverted_index":{"The":[0,154,234],"detection":[1,331],"of":[2,14,21,41,81,113,146,152,162,172,189,260,332,346,352,379,387],"novel":[3],"active":[4,86,193,218,275],"compounds":[5,32,61,87,117,194,219,246,272,287,294,354],"that":[6,62,77,212,273],"are":[7,27,63,133,187,195,205,213,229,274,339,394],"able":[8],"to":[9,29,52,65,90,109,119,207,240,249,266,285,324,328,341,368],"modulate":[10],"the":[11,18,34,79,111,126,135,144,150,217,245,261,267,299,312,329,350,377,384],"biological":[12],"function":[13,322],"a":[15,38,44,67,75,159,169,255,258],"target":[16],"is":[17,50,74,175,264,283,302,309,366,390],"primary":[19],"goal":[20],"drug":[22],"discovery.":[23],"Different":[24,95],"screening":[25,48,72],"methods":[26,97,204],"available":[28],"identify":[30,59,91],"hit":[31,93,334],"having":[33,355],"desired":[35,289],"bioactivity":[36],"in":[37,56,88,149,231,247,358],"large":[39,356],"collection":[40],"molecules.":[42],"As":[43],"computational":[45,115],"method,":[46],"virtual":[47,71],"(VS)":[49],"used":[51,230,284],"search":[53,252,326],"compound":[54,128,370],"libraries":[55],"silico":[57],"and":[58,102,220,292,320,392],"those":[60,209],"likely":[64],"exhibit":[66],"specific":[68],"activity.":[69],"Ligand-based":[70],"(LBVS)":[73],"subdiscipline":[76],"uses":[78],"information":[80,243],"one":[82],"or":[83],"more":[84],"known":[85],"order":[89,108,248],"new":[92],"compounds.":[94,225,335],"LBVS":[96,251],"exist,":[98],"e.g.":[99],"similarity":[100,180],"searching":[101],"support":[103],"vector":[104],"machines":[105],"(SVMs).":[106],"In":[107,254],"enable":[110],"application":[112],"these":[114],"approaches,":[116],"have":[118],"be":[120],"described":[121],"numerically.":[122],"Fingerprints":[123],"derived":[124],"from":[125,223],"two-dimensional":[127],"structure,":[129],"called":[130],"2D":[131,147,163,227],"fingerprints,":[132],"among":[134],"most":[136,214],"popular":[137],"molecular":[138],"descriptors":[139],"available.":[140],"This":[141],"thesis":[142],"covers":[143],"usage":[145],"fingerprints":[148,186,228],"context":[151],"LBVS.":[153],"first":[155,256],"part":[156],"focuses":[157],"on":[158,383],"detailed":[160],"analysis":[161],"fingerprints.":[164],"Their":[165],"performance":[166,386],"range":[167,171],"against":[168,276],"wide":[170],"pharmaceutical":[173],"targets":[174],"globally":[176],"estimated":[177],"through":[178,315],"fingerprint-based":[179],"searching.":[181],"Additionally,":[182],"mechanisms":[183],"by":[184],"which":[185],"capable":[188],"detecting":[190],"structurally":[191],"diverse":[192],"identified.":[196,395],"For":[197],"this":[198],"purpose,":[199],"two":[200],"different":[201,380],"feature":[202],"selection":[203],"applied":[206,265,340],"find":[208],"fingerprint":[210],"features":[211],"relevant":[215],"for":[216,304],"distinguish":[221],"them":[222],"other":[224,296],"Then,":[226,298],"SVM":[232,235,262,280,300,313,317,337,364],"calculations.":[233,253],"methodology":[236,301],"provides":[237],"several":[238,277],"opportunities":[239],"include":[241],"additional":[242],"about":[244],"direct":[250,325],"step,":[257],"variant":[259],"approach":[263,314,365],"multi-class":[268],"prediction":[269],"problem":[270],"involving":[271],"related":[278],"targets.":[279],"linear":[281,318],"combination":[282,319],"recover":[286],"with":[288,295],"activity":[290,374],"profiles":[291],"deprioritize":[293],"activities.":[297],"adopted":[303],"potency-directed":[305],"VS.":[306],"Compound":[307],"potency":[308],"incorporated":[310],"into":[311],"potencyoriented":[316],"kernel":[321],"design":[323],"calculations":[327,338],"preferential":[330],"potent":[333],"Next,":[336],"address":[342],"an":[343],"intrinsic":[344],"limitation":[345],"similarity-based":[347],"methods,":[348],"i.e.,":[349],"presence":[351],"similar":[353],"differences":[357],"their":[359],"potency.":[360],"An":[361],"especially":[362],"designed":[363],"introduced":[367],"predict":[369],"pairs":[371],"forming":[372],"such":[373],"cliffs.":[375],"Finally,":[376],"impact":[378],"training":[381],"sets":[382],"recall":[385],"SVM-based":[388],"VS":[389],"analyzed":[391],"caveats":[393]},"counts_by_year":[],"updated_date":"2026-11-07T11:25:07.637180","created_date":"2020-04-24T00:00:00"}
