{"id":"https://openalex.org/W2034722072","doi":"https://doi.org/10.1021/ci300382f","title":"Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries","display_name":"Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries","publication_year":2013,"publication_date":"2013-03-04","ids":{"openalex":"https://openalex.org/W2034722072","doi":"https://doi.org/10.1021/ci300382f","mag":"2034722072","pmid":"https://pubmed.ncbi.nlm.nih.gov/23451880"},"language":"en","primary_location":{"id":"doi:10.1021/ci300382f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300382f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300382f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300382f","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5016688442","display_name":"N. Yi Mok","orcid":null},"institutions":[{"id":"https://openalex.org/I177639307","display_name":"University of Dundee","ror":"https://ror.org/03h2bxq36","country_code":"GB","type":"education","lineage":["https://openalex.org/I177639307"]},{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]}],"countries":["GB","NO"],"is_corresponding":false,"raw_author_name":"N. Yi Mok","raw_affiliation_strings":["Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee , Dow Street, Dundee DD1 5EH, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]},{"raw_affiliation_string":"Drug Discovery Unit, Division of Biological Chemistry and Drug Discovery, College of Life Sciences, University of Dundee , Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082472624","display_name":"Sara Maxe","orcid":null},"institutions":[{"id":"https://openalex.org/I177639307","display_name":"University of Dundee","ror":"https://ror.org/03h2bxq36","country_code":"GB","type":"education","lineage":["https://openalex.org/I177639307"]},{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]}],"countries":["GB","NO"],"is_corresponding":false,"raw_author_name":"Sara Maxe","raw_affiliation_strings":["Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","Drug Discovery Unit,#R#Division of Biological Chemistry#R#and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]},{"raw_affiliation_string":"Drug Discovery Unit,#R#Division of Biological Chemistry#R#and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5036784729","display_name":"Ruth Brenk","orcid":"https://orcid.org/0000-0002-6204-5488"},"institutions":[{"id":"https://openalex.org/I177639307","display_name":"University of Dundee","ror":"https://ror.org/03h2bxq36","country_code":"GB","type":"education","lineage":["https://openalex.org/I177639307"]},{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]}],"countries":["GB","NO"],"is_corresponding":true,"raw_author_name":"Ruth Brenk","raw_affiliation_strings":["Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","Drug Discovery Unit,#R#Division of Biological Chemistry#R#and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Drug Discovery Unit,\rDivision of Biological Chemistry\rand Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]},{"raw_affiliation_string":"Drug Discovery Unit,#R#Division of Biological Chemistry#R#and Drug Discovery, College of Life Sciences, University of Dundee, Dow Street, Dundee DD1 5EH, U.K","institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5036784729"],"corresponding_institution_ids":["https://openalex.org/I177639307","https://openalex.org/I4210137452"],"apc_list":null,"apc_paid":null,"fwci":3.7245,"has_fulltext":false,"cited_by_count":23,"citation_normalized_percentile":{"value":0.93131076,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"53","issue":"3","first_page":"534","last_page":"544"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9940000176429749,"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"}},{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9846000075340271,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.8659365177154541},{"id":"https://openalex.org/keywords/chemical-library","display_name":"Chemical library","score":0.7338381409645081},{"id":"https://openalex.org/keywords/ligand-efficiency","display_name":"Ligand efficiency","score":0.6132745742797852},{"id":"https://openalex.org/keywords/lipophilicity","display_name":"Lipophilicity","score":0.5726756453514099},{"id":"https://openalex.org/keywords/lead","display_name":"Lead (geology)","score":0.5425091981887817},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5064743757247925},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.42195606231689453},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3834746778011322},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3813561499118805},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3360922932624817},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.33227571845054626},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.24163249135017395},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.23603317141532898},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.22944045066833496},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.19199833273887634},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1487731635570526}],"concepts":[{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.8659365177154541},{"id":"https://openalex.org/C2779057010","wikidata":"https://www.wikidata.org/wiki/Q2963679","display_name":"Chemical library","level":3,"score":0.7338381409645081},{"id":"https://openalex.org/C204171352","wikidata":"https://www.wikidata.org/wiki/Q6545861","display_name":"Ligand efficiency","level":4,"score":0.6132745742797852},{"id":"https://openalex.org/C201399114","wikidata":"https://www.wikidata.org/wiki/Q898401","display_name":"Lipophilicity","level":2,"score":0.5726756453514099},{"id":"https://openalex.org/C2777093003","wikidata":"https://www.wikidata.org/wiki/Q6508345","display_name":"Lead (geology)","level":2,"score":0.5425091981887817},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5064743757247925},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.42195606231689453},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3834746778011322},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3813561499118805},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3360922932624817},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.33227571845054626},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.24163249135017395},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.23603317141532898},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.22944045066833496},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.19199833273887634},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1487731635570526},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"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":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":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D004798","descriptor_name":"Enzymes","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008956","descriptor_name":"Models, Chemical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008970","descriptor_name":"Molecular Weight","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D025341","descriptor_name":"Principal Component Analysis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D057166","descriptor_name":"High-Throughput Screening Assays","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci300382f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300382f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300382f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:23451880","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23451880","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},{"id":"pmh:oai:europepmc.org:2732173","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3739413","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/ci300382f","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci300382f","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci300382f","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/9","display_name":"Industry, innovation and infrastructure","score":0.4399999976158142}],"awards":[{"id":"https://openalex.org/G2079794804","display_name":null,"funder_award_id":"WT092340","funder_id":"https://openalex.org/F4320311904","funder_display_name":"Wellcome Trust"},{"id":"https://openalex.org/G4257852179","display_name":null,"funder_award_id":"WT083481","funder_id":"https://openalex.org/F4320311904","funder_display_name":"Wellcome Trust"}],"funders":[{"id":"https://openalex.org/F4320311904","display_name":"Wellcome Trust","ror":"https://ror.org/029chgv08"}],"has_content":{"pdf":true,"grobid_xml":false},"content_urls":{"pdf":"https://content.openalex.org/works/W2034722072.pdf"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W1966365776","https://openalex.org/W1966875239","https://openalex.org/W1971668778","https://openalex.org/W1973367715","https://openalex.org/W1975237431","https://openalex.org/W1975293246","https://openalex.org/W1978116785","https://openalex.org/W1981055894","https://openalex.org/W1991001144","https://openalex.org/W2008525757","https://openalex.org/W2018055814","https://openalex.org/W2030499874","https://openalex.org/W2031441006","https://openalex.org/W2041774091","https://openalex.org/W2042223874","https://openalex.org/W2043509228","https://openalex.org/W2047710091","https://openalex.org/W2050775180","https://openalex.org/W2052091649","https://openalex.org/W2057830631","https://openalex.org/W2062804260","https://openalex.org/W2066788877","https://openalex.org/W2073167087","https://openalex.org/W2074274985","https://openalex.org/W2084101684","https://openalex.org/W2089966673","https://openalex.org/W2092201972","https://openalex.org/W2109367588","https://openalex.org/W2110400862","https://openalex.org/W2113364934","https://openalex.org/W2118405368","https://openalex.org/W2127073449","https://openalex.org/W2135732933","https://openalex.org/W2142965981","https://openalex.org/W2144994958","https://openalex.org/W2158830512","https://openalex.org/W2161951790","https://openalex.org/W2164086894","https://openalex.org/W2167292136","https://openalex.org/W2170048458","https://openalex.org/W2206840988","https://openalex.org/W2431424043","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2487343495","https://openalex.org/W3185720802","https://openalex.org/W2295441452","https://openalex.org/W2896688061","https://openalex.org/W4241126451","https://openalex.org/W2812842313","https://openalex.org/W2071791280","https://openalex.org/W2034722072","https://openalex.org/W1714666523","https://openalex.org/W4200233821"],"abstract_inverted_index":{"The":[0],"efficiency":[1,168],"of":[2,15,26,57,96,165,202,218],"automated":[3],"compound":[4],"screening":[5,17,33,52,117,126,163,177,225,248],"is":[6],"heavily":[7],"influenced":[8],"by":[9,69,90],"the":[10,13,16,24,60,64,81,93,97,116,159,216,219],"design":[11],"and":[12,29,100,108,162],"quality":[14],"libraries":[18,50,127,178],"used.":[19],"We":[20],"recently":[21],"reported":[22],"on":[23,120],"assembly":[25],"one":[27,30],"diverse":[28],"target-focused":[31],"lead-like":[32,104,134],"library.":[34],"Using":[35],"data":[36],"from":[37,173,184],"15":[38],"enzyme-based":[39],"screenings":[40],"conducted":[41],"using":[42],"these":[43,121,203],"libraries,":[44],"their":[45],"performance":[46],"was":[47,78],"investigated.":[48],"Both":[49],"delivered":[51],"hits":[53,61,164],"across":[54,63,80,158],"a":[55,224],"range":[56],"targets,":[58],"with":[59,84,146],"distributed":[62,132],"entire":[65],"chemical":[66,82,135,160,174,220],"space":[67,136,161,221],"represented":[68],"both":[70,176],"libraries.":[71,249],"On":[72],"closer":[73],"inspection,":[74],"however,":[75],"hit":[76,156],"distribution":[77],"uneven":[79],"space,":[83],"enrichments":[85],"observed":[86],"in":[87,133,140,223,243],"octants":[88],"characterized":[89],"compounds":[91,112,193,234],"at":[92],"higher":[94,166],"end":[95],"molecular":[98],"weight":[99],"lipophilicity":[101],"spectrum":[102],"for":[103],"compounds,":[105],"while":[106],"polar":[107],"sp(3)-carbon":[109],"atom":[110],"rich":[111],"were":[113,179,194,205,240],"underrepresented":[114],"among":[115],"hits.":[118],"Based":[119],"observations,":[122],"we":[123,227],"propose":[124],"that":[125,239],"should":[128],"not":[129],"be":[130,138,170,182,208],"evenly":[131],"but":[137],"enriched":[139],"polar,":[141],"aliphatic":[142],"compounds.":[143],"In":[144],"conjunction":[145],"variable":[147],"concentration":[148],"screening,":[149],"this":[150,244],"could":[151],"lead":[152],"to":[153,181,196,207,232],"more":[154],"balanced":[155],"rates":[157],"ligand":[167],"will":[169],"captured.":[171],"Apart":[172],"diversity,":[175],"shown":[180],"clean":[183,242],"any":[185],"pan-assay":[186],"interference":[187],"(PAINS)":[188],"behavior.":[189],"Even":[190],"though":[191],"some":[192,201],"flagged":[195],"contain":[197],"PAINS":[198,236],"structural":[199,237],"motifs,":[200],"motifs":[204,238],"demonstrated":[206],"less":[209],"problematic":[210],"than":[211],"previously":[212],"suggested.":[213],"To":[214],"maximize":[215],"diversity":[217],"sampled":[222],"campaign,":[226],"therefore":[228],"consider":[229],"it":[230],"justifiable":[231],"retain":[233],"containing":[235],"apparently":[241],"analysis":[245],"when":[246],"assembling":[247]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":3},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":6},{"year":2014,"cited_by_count":2}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}