{"id":"https://openalex.org/W2136647298","doi":"https://doi.org/10.1021/ci050090x","title":"Reagent Selector:\u2009 Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design","display_name":"Reagent Selector:\u2009 Using Synthon Analysis to Visualize Reagent Properties and Assist in Combinatorial Library Design","publication_year":2005,"publication_date":"2005-07-14","ids":{"openalex":"https://openalex.org/W2136647298","doi":"https://doi.org/10.1021/ci050090x","mag":"2136647298","pmid":"https://pubmed.ncbi.nlm.nih.gov/16180921"},"language":"en","primary_location":{"id":"doi:10.1021/ci050090x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050090x","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/A5111570535","display_name":"Ralph T. Mosley","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ralph T. Mosley","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042020810","display_name":"Joseph Culberson","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J. Christopher Culberson","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021382758","display_name":"Bryan Kraker","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bryan Kraker","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072091499","display_name":"Bradley P. Feuston","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Bradley P. Feuston","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5082475080","display_name":"Robert P. Sheridan","orcid":"https://orcid.org/0000-0002-6549-1635"},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert P. Sheridan","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5031443188","display_name":"John F. Conway","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John F. Conway","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5055870025","display_name":"Joseph Forbes","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Joseph K. Forbes","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043971028","display_name":"Subhas J. Chakravorty","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Subhas J. Chakravorty","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083298829","display_name":"Simon K. Kearsley","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Simon K. Kearsley","raw_affiliation_strings":["Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486"],"affiliations":[{"raw_affiliation_string":"Department of Molecular Systems, RY50SW-100, Merck Research Laboratories, P. O. Box 2000, Rahway, New Jersey 07065, and Department of Molecular Systems, WP53F-301, Merck Research Laboratories, Sumneytown Pike, P.O. Box 4, West Point, Pennsylvania 19486","institution_ids":["https://openalex.org/I192545095"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5111570535"],"corresponding_institution_ids":["https://openalex.org/I192545095"],"apc_list":null,"apc_paid":null,"fwci":0.3692,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.59719753,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"45","issue":"5","first_page":"1439","last_page":"1446"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9868999719619751,"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"}},"topics":[{"id":"https://openalex.org/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9868999719619751,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9700999855995178,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9634000062942505,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"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/synthon","display_name":"Synthon","score":0.9667004346847534},{"id":"https://openalex.org/keywords/reagent","display_name":"Reagent","score":0.827655553817749},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.5725587010383606},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5487098693847656},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4804191589355469},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.2225397229194641}],"concepts":[{"id":"https://openalex.org/C40869318","wikidata":"https://www.wikidata.org/wiki/Q899050","display_name":"Synthon","level":2,"score":0.9667004346847534},{"id":"https://openalex.org/C40875361","wikidata":"https://www.wikidata.org/wiki/Q2356542","display_name":"Reagent","level":2,"score":0.827655553817749},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.5725587010383606},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5487098693847656},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4804191589355469},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.2225397229194641}],"mesh":[{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007202","descriptor_name":"Indicators and Reagents","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":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D020650","descriptor_name":"Combinatorial Chemistry Techniques","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D043562","descriptor_name":"Receptors, G-Protein-Coupled","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci050090x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050090x","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:16180921","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16180921","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":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":8,"referenced_works":["https://openalex.org/W1984994707","https://openalex.org/W2005685204","https://openalex.org/W2013108712","https://openalex.org/W2014123957","https://openalex.org/W2059864723","https://openalex.org/W2061894301","https://openalex.org/W2156515964","https://openalex.org/W2963372334"],"related_works":["https://openalex.org/W4387497383","https://openalex.org/W2948807893","https://openalex.org/W2778153218","https://openalex.org/W2748952813","https://openalex.org/W1531601525","https://openalex.org/W4391375266","https://openalex.org/W2204260480","https://openalex.org/W2952963223","https://openalex.org/W2288564183","https://openalex.org/W2950543337"],"abstract_inverted_index":{"Reagent":[0],"Selector":[1],"is":[2,107,136,161],"an":[3,22],"intranet-based":[4],"tool":[5],"that":[6,67,122,131],"aids":[7],"in":[8,15,45,58,102],"the":[9,38,63,73,82,92,97,105,111,115,124,128,133,140,147],"selection":[10,55],"of":[11,40,48,53,91,117,123,146],"reagents":[12],"for":[13,29,85,114,142,154],"use":[14],"combinatorial":[16,74],"library":[17,160],"construction.":[18],"The":[19,51,76],"user":[20,106,141],"selects":[21],"appropriate":[23],"reagent":[24,129,143,152],"group":[25],"as":[26,88,119,121],"a":[27,46,89,150,155],"query,":[28],"example,":[30],"primary":[31],"amines,":[32],"and":[33],"further":[34],"refines":[35],"it":[36],"on":[37],"basis":[39],"various":[41],"physicochemical":[42],"properties,":[43],"resulting":[44],"list":[47,130,153],"potential":[49],"reagents.":[50],"results":[52],"this":[54,103],"process":[56],"are,":[57],"turn,":[59],"converted":[60],"into":[61,72],"synthons:":[62],"fragments":[64],"or":[65],"R-groups":[66],"are":[68],"to":[69,109,139,149],"be":[70],"incorporated":[71],"library.":[75],"Synthon":[77],"Analysis":[78],"interface":[79],"graphically":[80],"depicts":[81],"chemical":[83],"properties":[84],"each":[86],"synthon":[87],"function":[90],"topological":[93],"bond":[94],"distance":[95],"from":[96],"scaffold":[98],"attachment":[99],"point.":[100],"Displayed":[101],"fashion,":[104],"able":[108],"visualize":[110],"property":[112],"space":[113],"universe":[116],"synthons":[118,125,135],"well":[120],"selected.":[126],"Ultimately,":[127],"embodies":[132],"selected":[134],"made":[137],"available":[138],"procurement.":[144],"Application":[145],"approach":[148],"sample":[151],"G-protein":[156],"coupled":[157],"receptor":[158],"targeted":[159],"described.":[162]},"counts_by_year":[{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}