{"id":"https://openalex.org/W1988377114","doi":"https://doi.org/10.1021/ci300372a","title":"Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy","display_name":"Shaping a Screening File for Maximal Lead Discovery Efficiency and Effectiveness: Elimination of Molecular Redundancy","publication_year":2012,"publication_date":"2012-10-14","ids":{"openalex":"https://openalex.org/W1988377114","doi":"https://doi.org/10.1021/ci300372a","mag":"1988377114","pmid":"https://pubmed.ncbi.nlm.nih.gov/23062111"},"language":"en","primary_location":{"id":"doi:10.1021/ci300372a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300372a","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/A5014974595","display_name":"Gregory A. Bakken","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Gregory A. Bakken","raw_affiliation_strings":["Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102839453","display_name":"Andrew Bell","orcid":"https://orcid.org/0000-0002-0581-9387"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrew S. Bell","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5065761868","display_name":"Markus Boehm","orcid":"https://orcid.org/0000-0002-7025-3287"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Markus Boehm","raw_affiliation_strings":["Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019977100","display_name":"Jeremy R. Everett","orcid":"https://orcid.org/0000-0003-1550-4482"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jeremy R. Everett","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057741865","display_name":"Rosalia Gonzales","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rosalia Gonzales","raw_affiliation_strings":["Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5068762519","display_name":"David Hepworth","orcid":"https://orcid.org/0009-0009-6787-4662"},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"David Hepworth","raw_affiliation_strings":["Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5006830431","display_name":"Jacquelyn Klug\u2010McLeod","orcid":null},"institutions":[{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jacquelyn L. Klug-McLeod","raw_affiliation_strings":["Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United\rStates","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Pfizer Worldwide Research and Development, Groton, Connecticut, United#R#States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5032021326","display_name":"Jerry Lanfear","orcid":"https://orcid.org/0000-0002-8007-5568"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jeremy Lanfear","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088381820","display_name":"Jens Loesel","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Jens Loesel","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5107809590","display_name":"John P. Mathias","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"John Mathias","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5110136883","display_name":"Terence P. Wood","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Terence P. Wood","raw_affiliation_strings":["Pfizer Worldwide Research & Development, Sandwich, Kent, U.K"],"affiliations":[{"raw_affiliation_string":"Pfizer Worldwide Research & Development, Sandwich, Kent, U.K","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5014974595"],"corresponding_institution_ids":["https://openalex.org/I180857899"],"apc_list":null,"apc_paid":null,"fwci":6.263,"has_fulltext":false,"cited_by_count":40,"citation_normalized_percentile":{"value":0.96838631,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"52","issue":"11","first_page":"2937","last_page":"2949"},"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":0.9663000106811523,"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/T11407","display_name":"Innovative Microfluidic and Catalytic Techniques Innovation","score":0.935699999332428,"subfield":{"id":"https://openalex.org/subfields/2204","display_name":"Biomedical Engineering"},"field":{"id":"https://openalex.org/fields/22","display_name":"Engineering"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/redundancy","display_name":"Redundancy (engineering)","score":0.8243546485900879},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.680122435092926},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6513914465904236},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.5438786149024963},{"id":"https://openalex.org/keywords/lead","display_name":"Lead (geology)","score":0.5341827869415283},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.442549467086792},{"id":"https://openalex.org/keywords/data-redundancy","display_name":"Data redundancy","score":0.4403214454650879},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4279508888721466},{"id":"https://openalex.org/keywords/throughput","display_name":"Throughput","score":0.4104694128036499},{"id":"https://openalex.org/keywords/biochemical-engineering","display_name":"Biochemical engineering","score":0.3848428428173065},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.22967100143432617},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.19322872161865234},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11567610502243042},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.10575458407402039},{"id":"https://openalex.org/keywords/operating-system","display_name":"Operating system","score":0.07344788312911987},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.0731302797794342}],"concepts":[{"id":"https://openalex.org/C152124472","wikidata":"https://www.wikidata.org/wiki/Q1204361","display_name":"Redundancy (engineering)","level":2,"score":0.8243546485900879},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.680122435092926},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6513914465904236},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.5438786149024963},{"id":"https://openalex.org/C2777093003","wikidata":"https://www.wikidata.org/wiki/Q6508345","display_name":"Lead (geology)","level":2,"score":0.5341827869415283},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.442549467086792},{"id":"https://openalex.org/C7545210","wikidata":"https://www.wikidata.org/wiki/Q838123","display_name":"Data redundancy","level":2,"score":0.4403214454650879},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4279508888721466},{"id":"https://openalex.org/C157764524","wikidata":"https://www.wikidata.org/wiki/Q1383412","display_name":"Throughput","level":3,"score":0.4104694128036499},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.3848428428173065},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22967100143432617},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.19322872161865234},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11567610502243042},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.10575458407402039},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.07344788312911987},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0731302797794342},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0},{"id":"https://openalex.org/C555944384","wikidata":"https://www.wikidata.org/wiki/Q249","display_name":"Wireless","level":2,"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":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003198","descriptor_name":"Computer Simulation","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":"D011336","descriptor_name":"Probability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011336","descriptor_name":"Probability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011336","descriptor_name":"Probability","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":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1021/ci300372a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci300372a","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:23062111","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/23062111","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:gala.gre.ac.uk:9386","is_oa":false,"landing_page_url":"https://orcid.org/0000-0003-1550-4482","pdf_url":null,"source":{"id":"https://openalex.org/S4306401244","display_name":"Greenwich Academic Literature Archive (University of Greenwich)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I55060895","host_organization_name":"University of Greenwich","host_organization_lineage":["https://openalex.org/I55060895"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"acceptedVersion","is_accepted":true,"is_published":false,"raw_source_name":null,"raw_type":"PeerReviewed"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":59,"referenced_works":["https://openalex.org/W120011302","https://openalex.org/W147410782","https://openalex.org/W155109449","https://openalex.org/W1564128842","https://openalex.org/W1967211536","https://openalex.org/W1968682237","https://openalex.org/W1975237431","https://openalex.org/W1978827558","https://openalex.org/W1978880915","https://openalex.org/W1990451437","https://openalex.org/W1991703972","https://openalex.org/W1994711206","https://openalex.org/W1998848097","https://openalex.org/W1999048558","https://openalex.org/W2021083597","https://openalex.org/W2023550615","https://openalex.org/W2023577722","https://openalex.org/W2027216971","https://openalex.org/W2028279608","https://openalex.org/W2031391586","https://openalex.org/W2031441006","https://openalex.org/W2031726132","https://openalex.org/W2034549041","https://openalex.org/W2035753075","https://openalex.org/W2037849836","https://openalex.org/W2038310963","https://openalex.org/W2041774091","https://openalex.org/W2043509228","https://openalex.org/W2046258407","https://openalex.org/W2046588282","https://openalex.org/W2056463765","https://openalex.org/W2061843861","https://openalex.org/W2074370114","https://openalex.org/W2075221169","https://openalex.org/W2076442990","https://openalex.org/W2076462280","https://openalex.org/W2083258699","https://openalex.org/W2085111584","https://openalex.org/W2085587362","https://openalex.org/W2091707780","https://openalex.org/W2092201972","https://openalex.org/W2111022597","https://openalex.org/W2113364934","https://openalex.org/W2117079761","https://openalex.org/W2119875433","https://openalex.org/W2124072633","https://openalex.org/W2135732933","https://openalex.org/W2135917190","https://openalex.org/W2144994958","https://openalex.org/W2152179597","https://openalex.org/W2156878060","https://openalex.org/W2205755822","https://openalex.org/W2295843667","https://openalex.org/W2431424043","https://openalex.org/W2487419682","https://openalex.org/W2759567918","https://openalex.org/W4234768562","https://openalex.org/W4236248134","https://openalex.org/W4248107770"],"related_works":["https://openalex.org/W2973074952","https://openalex.org/W4283395020","https://openalex.org/W2002428578","https://openalex.org/W4320732452","https://openalex.org/W135095951","https://openalex.org/W4286980196","https://openalex.org/W4385588199","https://openalex.org/W3199987505","https://openalex.org/W4385760073","https://openalex.org/W2600435468"],"abstract_inverted_index":{"High":[0],"Throughput":[1],"Screening":[2],"(HTS)":[3],"is":[4],"a":[5,36],"successful":[6,83],"strategy":[7],"for":[8],"finding":[9],"hits":[10],"and":[11,42],"leads":[12],"that":[13],"have":[14],"the":[15,43,55,65],"opportunity":[16],"to":[17,31,34,48,61,78],"be":[18,79],"converted":[19],"into":[20],"drugs.":[21],"In":[22],"this":[23],"paper":[24],"we":[25,46],"highlight":[26],"novel":[27,56],"computational":[28],"methods":[29,45],"used":[30,47],"select":[32],"compounds":[33,68],"build":[35],"new":[37],"screening":[38],"file":[39],"at":[40],"Pfizer":[41],"analytical":[44],"assess":[49],"their":[50],"quality.":[51],"We":[52],"also":[53],"introduce":[54],"concept":[57],"of":[58,67,73,81],"molecular":[59],"redundancy":[60],"help":[62],"decide":[63],"on":[64],"density":[66],"required":[69],"in":[70,76],"any":[71],"region":[72],"chemical":[74],"space":[75],"order":[77],"confident":[80],"running":[82],"HTS":[84],"campaigns.":[85]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2021,"cited_by_count":4},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":11},{"year":2014,"cited_by_count":3},{"year":2013,"cited_by_count":4}],"updated_date":"2026-03-10T16:38:18.471706","created_date":"2025-10-10T00:00:00"}
