{"id":"https://openalex.org/W2041222194","doi":"https://doi.org/10.1021/ci980104h","title":"Design of Libraries To Explore Receptor Sites","display_name":"Design of Libraries To Explore Receptor Sites","publication_year":1999,"publication_date":"1999-01-05","ids":{"openalex":"https://openalex.org/W2041222194","doi":"https://doi.org/10.1021/ci980104h","mag":"2041222194","pmid":"https://pubmed.ncbi.nlm.nih.gov/10094612"},"language":"en","primary_location":{"id":"doi:10.1021/ci980104h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980104h","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5061751165","display_name":"Catherine M. Murray","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Catherine M. Murray","raw_affiliation_strings":["Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, UK OX7 5SR, and Chemical Design Inc., 8380 Miramar Mall, Ste 224, San Diego, California 92121-2550"],"affiliations":[{"raw_affiliation_string":"Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, UK OX7 5SR, and Chemical Design Inc., 8380 Miramar Mall, Ste 224, San Diego, California 92121-2550","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5072474766","display_name":"Stephen J. Cato","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Stephen J. Cato","raw_affiliation_strings":["Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, UK OX7 5SR, and Chemical Design Inc., 8380 Miramar Mall, Ste 224, San Diego, California 92121-2550"],"affiliations":[{"raw_affiliation_string":"Chemical Design Ltd., Roundway House, Cromwell Park, Chipping Norton, UK OX7 5SR, and Chemical Design Inc., 8380 Miramar Mall, Ste 224, San Diego, California 92121-2550","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5061751165"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.1758,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.87474968,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"39","issue":"1","first_page":"46","last_page":"50"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T13127","display_name":"Biotin and Related Studies","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T13127","display_name":"Biotin and Related Studies","score":0.9925000071525574,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9916999936103821,"subfield":{"id":"https://openalex.org/subfields/1312","display_name":"Molecular Biology"},"field":{"id":"https://openalex.org/fields/13","display_name":"Biochemistry, Genetics and Molecular Biology"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9908999800682068,"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/virtual-screening","display_name":"Virtual screening","score":0.7907226085662842},{"id":"https://openalex.org/keywords/selection","display_name":"Selection (genetic algorithm)","score":0.5777885317802429},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5647695064544678},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5352187156677246},{"id":"https://openalex.org/keywords/high-throughput-screening","display_name":"High-throughput screening","score":0.41741108894348145},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.41566187143325806},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.38224300742149353},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3440139889717102},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2615657150745392},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.23175886273384094},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.19418856501579285},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1263352334499359}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7907226085662842},{"id":"https://openalex.org/C81917197","wikidata":"https://www.wikidata.org/wiki/Q628760","display_name":"Selection (genetic algorithm)","level":2,"score":0.5777885317802429},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5647695064544678},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5352187156677246},{"id":"https://openalex.org/C51323132","wikidata":"https://www.wikidata.org/wiki/Q626251","display_name":"High-throughput screening","level":2,"score":0.41741108894348145},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.41566187143325806},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.38224300742149353},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3440139889717102},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2615657150745392},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.23175886273384094},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.19418856501579285},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1263352334499359}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D008727","descriptor_name":"Methotrexate","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011955","descriptor_name":"Receptors, Drug","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013762","descriptor_name":"Tetrahydrofolate Dehydrogenase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D017076","descriptor_name":"Computer-Aided Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci980104h","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980104h","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:10094612","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/10094612","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":4,"referenced_works":["https://openalex.org/W1966041739","https://openalex.org/W2051163038","https://openalex.org/W2061520567","https://openalex.org/W2161117347"],"related_works":["https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838","https://openalex.org/W2614037532","https://openalex.org/W2014373272","https://openalex.org/W2006932476","https://openalex.org/W1996875960","https://openalex.org/W2551232629"],"abstract_inverted_index":{"Despite":[0],"rapid":[1,76],"progress":[2],"in":[3],"both":[4],"combinatorial":[5],"chemistry":[6],"and":[7,19,40,100],"high-throughput":[8],"screening,":[9],"the":[10,27,49,52,66,98,103],"number":[11],"of":[12,51,65,78],"molecules":[13],"that":[14,43,86],"could":[15],"potentially":[16,36],"be":[17,60],"made":[18],"tested":[20],"for":[21,29,75],"biological":[22],"activity":[23],"still":[24],"far":[25],"exceeds":[26],"capacity":[28],"synthesis":[30],"or":[31],"screening.":[32],"Consequently,":[33],"it":[34],"is":[35,56],"valuable":[37],"to":[38,62,82],"select":[39,83],"synthesize":[41],"sublibraries":[42],"contain":[44],"rationally":[45],"selected":[46],"subsets.":[47],"When":[48],"structure":[50],"protein":[53],"receptor":[54,99,104],"site":[55],"known,":[57],"this":[58],"may":[59],"used":[61],"impose":[63],"restrictions":[64],"selection":[67],"on":[68],"molecules.":[69],"This":[70],"paper":[71],"describes":[72],"a":[73,84],"method":[74],"analysis":[77],"large":[79],"virtual":[80],"libraries":[81],"subset":[85],"can":[87],"exhibit":[88],"at":[89],"least":[90],"one":[91],"conformer":[92],"which":[93],"wil":[94],"interact":[95],"strongly":[96],"with":[97],"fit":[101],"within":[102],"site.":[105]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}