{"id":"https://openalex.org/W1983143653","doi":"https://doi.org/10.1021/ci800335j","title":"SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization","display_name":"SeleX-CS: A New Consensus Scoring Algorithm for Hit Discovery and Lead Optimization","publication_year":2009,"publication_date":"2009-02-20","ids":{"openalex":"https://openalex.org/W1983143653","doi":"https://doi.org/10.1021/ci800335j","mag":"1983143653","pmid":"https://pubmed.ncbi.nlm.nih.gov/19231809"},"language":"en","primary_location":{"id":"doi:10.1021/ci800335j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800335j","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","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/A5072713664","display_name":"Shay Bar\u2010Haim","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Shay Bar-Haim","raw_affiliation_strings":["Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel"],"affiliations":[{"raw_affiliation_string":"Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5073703203","display_name":"Ayelet Aharon","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ayelet Aharon","raw_affiliation_strings":["Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel"],"affiliations":[{"raw_affiliation_string":"Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5024511263","display_name":"Tal Ben-Moshe","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Tal Ben-Moshe","raw_affiliation_strings":["Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel"],"affiliations":[{"raw_affiliation_string":"Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027640751","display_name":"Yael Marantz","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Yael Marantz","raw_affiliation_strings":["Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel"],"affiliations":[{"raw_affiliation_string":"Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5010899423","display_name":"Hanoch Senderowitz","orcid":"https://orcid.org/0000-0003-0076-1355"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Hanoch Senderowitz","raw_affiliation_strings":["Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel"],"affiliations":[{"raw_affiliation_string":"Epix Pharmaceuticals Ltd., 3 Hayetzira Street, Ramat Gan 52521, Israel","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5072713664"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":4.7989,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.95139224,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"49","issue":"3","first_page":"623","last_page":"633"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9835000038146973,"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":0.9835000038146973,"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/T10100","display_name":"Metaheuristic Optimization Algorithms Research","score":0.9833999872207642,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"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/T10682","display_name":"Quantum Computing Algorithms and Architecture","score":0.9732999801635742,"subfield":{"id":"https://openalex.org/subfields/1702","display_name":"Artificial Intelligence"},"field":{"id":"https://openalex.org/fields/17","display_name":"Computer Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/systematic-evolution-of-ligands-by-exponential-enrichment","display_name":"Systematic evolution of ligands by exponential enrichment","score":0.56242436170578},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5611473917961121},{"id":"https://openalex.org/keywords/lead","display_name":"Lead (geology)","score":0.5486260056495667},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4590308964252472},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.4406140446662903},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.36678576469421387},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.36522671580314636},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.34948182106018066},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.17848598957061768},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.17835891246795654},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1342172920703888}],"concepts":[{"id":"https://openalex.org/C122682173","wikidata":"https://www.wikidata.org/wiki/Q907101","display_name":"Systematic evolution of ligands by exponential enrichment","level":4,"score":0.56242436170578},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5611473917961121},{"id":"https://openalex.org/C2777093003","wikidata":"https://www.wikidata.org/wiki/Q6508345","display_name":"Lead (geology)","level":2,"score":0.5486260056495667},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4590308964252472},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.4406140446662903},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.36678576469421387},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.36522671580314636},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.34948182106018066},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.17848598957061768},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.17835891246795654},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1342172920703888},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C67705224","wikidata":"https://www.wikidata.org/wiki/Q11053","display_name":"RNA","level":3,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009010","descriptor_name":"Monte Carlo Method","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D043884","descriptor_name":"Receptor, Cannabinoid, CB1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043884","descriptor_name":"Receptor, Cannabinoid, CB1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D043884","descriptor_name":"Receptor, Cannabinoid, CB1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051672","descriptor_name":"Shal Potassium Channels","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051672","descriptor_name":"Shal Potassium Channels","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051672","descriptor_name":"Shal Potassium Channels","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054390","descriptor_name":"Receptors, CCR2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054390","descriptor_name":"Receptors, CCR2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054390","descriptor_name":"Receptors, CCR2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci800335j","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci800335j","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:19231809","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19231809","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.5699999928474426,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":47,"referenced_works":["https://openalex.org/W1571439140","https://openalex.org/W1592950931","https://openalex.org/W1605578858","https://openalex.org/W1618053599","https://openalex.org/W1825353903","https://openalex.org/W1908561802","https://openalex.org/W1968682237","https://openalex.org/W1972148009","https://openalex.org/W1977467384","https://openalex.org/W1978330227","https://openalex.org/W1979966120","https://openalex.org/W1980374511","https://openalex.org/W1980949045","https://openalex.org/W1983304433","https://openalex.org/W1984021058","https://openalex.org/W1985588649","https://openalex.org/W1988111902","https://openalex.org/W1989971979","https://openalex.org/W1997807864","https://openalex.org/W2003194288","https://openalex.org/W2008227190","https://openalex.org/W2008517160","https://openalex.org/W2012084558","https://openalex.org/W2030686695","https://openalex.org/W2035292911","https://openalex.org/W2037026704","https://openalex.org/W2040496005","https://openalex.org/W2041566506","https://openalex.org/W2050456292","https://openalex.org/W2056760934","https://openalex.org/W2065283382","https://openalex.org/W2071717945","https://openalex.org/W2074218294","https://openalex.org/W2078534481","https://openalex.org/W2080982083","https://openalex.org/W2085564033","https://openalex.org/W2111796195","https://openalex.org/W2114520383","https://openalex.org/W2114779636","https://openalex.org/W2130479394","https://openalex.org/W2131124255","https://openalex.org/W2133487567","https://openalex.org/W2147421370","https://openalex.org/W2149963584","https://openalex.org/W2152964937","https://openalex.org/W2162166182","https://openalex.org/W2208175234"],"related_works":["https://openalex.org/W2187256985","https://openalex.org/W2898349292","https://openalex.org/W4393965730","https://openalex.org/W4313237059","https://openalex.org/W4387164485","https://openalex.org/W2352288735","https://openalex.org/W2077323385","https://openalex.org/W2146864995","https://openalex.org/W2562829337","https://openalex.org/W2998015504"],"abstract_inverted_index":{"Identifying":[0],"active":[1],"compounds":[2,396,403],"(hits)":[3],"that":[4,83,99,452],"bind":[5],"to":[6,120,123,133,172,213,217,234,277,378,400,404,416],"biological":[7],"targets":[8],"of":[9,15,28,56,63,68,126,141,168,197,224,228,256,269,280,314,318,329,344,349,361,370,394,407],"pharmaceutical":[10],"relevance":[11],"is":[12,115,138,232,242,260,454],"the":[13,24,43,57,61,69,86,90,102,117,124,127,139,159,190,225,229,236,254,257,267,278,298,305,319,324,333,350,387,398,405,408,423,441,445,463],"cornerstone":[14],"drug":[16],"design":[17],"efforts.":[18],"Structure":[19],"based":[20],"virtual":[21],"screening,":[22],"namely,":[23],"in":[25,51,106,145,158,185,294,429,462],"silico":[26],"evaluation":[27],"binding":[29,92,104,110,128],"energies":[30],"and":[31,36,72,94,161,193,239,309,373,444,467],"geometries":[32],"between":[33,253,440],"a":[34,48,79,205,245,418,430,455,472],"protein":[35,71],"its":[37,73],"putative":[38],"ligands,":[39],"has":[40],"emerged":[41],"over":[42],"past":[44],"few":[45],"years":[46],"as":[47,149,471],"promising":[49],"approach":[50,147],"this":[52,134,201,240],"field.":[53],"The":[54,263,272,411],"success":[55,368],"method":[58,82,264,412,457],"relies":[59],"on":[60,189],"availability":[62],"reliable":[64,80],"3-dimensional":[65],"(3D)":[66],"structures":[67],"target":[70],"candidate":[74],"ligands":[75,88],"(the":[76],"screening":[77,169,258,281,320,351,460],"library),":[78],"docking":[81],"can":[84,100],"fit":[85],"different":[87],"into":[89],"protein's":[91],"site,":[93],"an":[95,146,165,194,311,341,380],"accurate":[96],"scoring":[97,136,143,154,174,179,208,230],"function":[98],"rank":[101,417,443],"resulting":[103,428],"modes":[105],"accord":[107],"with":[108,323],"their":[109],"affinities.":[111],"This":[112],"last":[113],"requirement":[114],"arguably":[116],"most":[118],"difficult":[119],"meet":[121],"due":[122],"complexity":[125],"process.":[129],"A":[130,222],"potential":[131],"solution":[132],"so-called":[135],"problem":[137],"usage":[140],"multiple":[142],"functions":[144,231],"known":[148],"consensus":[150,153,178,207,237],"scoring.":[151],"Several":[152],"methods":[155],"were":[156,292],"suggested":[157],"literature":[160],"have":[162],"generally":[163],"demonstrated":[164,367],"improved":[166],"ranking":[167,279,379,459],"libraries":[170,282,461],"relative":[171],"individual":[173],"functions.":[175],"Nevertheless,":[176],"current":[177],"strategies":[180],"suffer":[181],"from":[182],"several":[183],"shortcomings,":[184],"particular,":[186],"strong":[187],"dependence":[188],"initial":[191,226],"parameters":[192],"incomplete":[195],"treatment":[196],"inactive":[198,270,395,402],"compounds.":[199,271],"In":[200,384],"work":[202],"we":[203],"present":[204],"new":[206,273,388],"algorithm":[209,274,389],"(SeleX-Consensus":[210],"Scoring":[211],"abbreviated":[212],"SeleX-CS)":[214],"specifically":[215],"designed":[216],"address":[218],"these":[219],"limitations:":[220],"(i)":[221],"subset":[223,241],"set":[227],"allowed":[233],"form":[235],"score,":[238],"optimized":[243],"via":[244],"Monte":[246],"Carlo/Simulated":[247],"Annealing":[248],"procedure.":[249],"(ii)":[250],"Rank":[251],"redundancy":[252],"members":[255],"library":[259,321],"removed.":[261],"(iii)":[262],"explicitly":[265],"considers":[266],"presence":[268],"was":[275,413],"applied":[276,377],"targeting":[283,422],"two":[284],"G-protein":[285],"coupled":[286],"receptors":[287],"(GPCR).":[288],"Excellent":[289],"enrichment":[290,312,342],"factors":[291],"obtained":[293],"both":[295,385],"cases:":[296],"For":[297,332],"cannabinoid":[299],"receptor":[300,335],"1":[301],"(CB1),":[302],"SeleX-CS":[303,339,366,453],"outperformed":[304],"best":[306,325],"single":[307,326,357],"score":[308,327,358],"afforded":[310,340,391],"factor":[313,343,360],"41":[315],"at":[316,347],"1%":[317,348],"compared":[322],"value":[328],"15":[330],"(GOLD_Fitness).":[331],"chemokine":[334],"type":[336],"2":[337],"(CCR2)":[338,372],"72":[345],"(again":[346],"library)":[352],"once":[353],"more":[354],"outperforming":[355],"any":[356],"(enrichment":[359],"20":[362],"by":[363],"GSCORE).":[364],"Moreover,":[365],"rates":[369],"67%":[371],"73%":[374],"(CB1)":[375],"when":[376],"external":[381],"test":[382],"set.":[383],"cases,":[386],"also":[390,468],"good":[392],"derichment":[393],"(i.e.,":[397],"ability":[399],"push":[401],"bottom":[406],"ranked":[409],"library).":[410],"then":[414],"extended":[415],"lead":[419,464,473],"optimization":[420,474],"series":[421],"Kv4.3":[424],"potassium":[425],"ion":[426],"channel,":[427],"Spearman's":[431],"correlation":[432],"coefficient,":[433],"p":[434],"=":[435,438],"0.63":[436],"(n":[437],"40),":[439],"SeleX-CS-based":[442],"actual":[446],"pKi":[447],"values.":[448],"These":[449],"results":[450],"suggest":[451],"powerful":[456],"for":[458],"discovery":[465],"phase":[466],"merits":[469],"consideration":[470],"tool.":[475]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2012,"cited_by_count":5}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}