{"id":"https://openalex.org/W2066603657","doi":"https://doi.org/10.1021/ci00003a004","title":"Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads","display_name":"Fast drug-receptor mapping by site-directed distances: a novel method of predicting new pharmacological leads","publication_year":1991,"publication_date":"1991-08-01","ids":{"openalex":"https://openalex.org/W2066603657","doi":"https://doi.org/10.1021/ci00003a004","mag":"2066603657","pmid":"https://pubmed.ncbi.nlm.nih.gov/1939396"},"language":"en","primary_location":{"id":"doi:10.1021/ci00003a004","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00003a004","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/A5059933948","display_name":"Andrew Smellie","orcid":null},"institutions":[{"id":"https://openalex.org/I4210143161","display_name":"IDEX Corporation (United States)","ror":"https://ror.org/03jqyh750","country_code":"US","type":"company","lineage":["https://openalex.org/I4210143161"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Andrew S. Smellie","raw_affiliation_strings":["BioCAD Corporation, Mountain View, California 94043"],"affiliations":[{"raw_affiliation_string":"BioCAD Corporation, Mountain View, California 94043","institution_ids":["https://openalex.org/I4210143161"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5108390238","display_name":"Gordon M. Crippen","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"G. M. Crippen","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5110283376","display_name":"W. Graham Richards","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"W. G. Richards","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5059933948"],"corresponding_institution_ids":["https://openalex.org/I4210143161"],"apc_list":null,"apc_paid":null,"fwci":5.3163,"has_fulltext":false,"cited_by_count":52,"citation_normalized_percentile":{"value":0.97384313,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"31","issue":"3","first_page":"386","last_page":"392"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9987999796867371,"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"}},"topics":[{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9987999796867371,"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"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9983999729156494,"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/T14099","display_name":"Synthesis and Characterization of Heterocyclic Compounds","score":0.996999979019165,"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/dihydrofolate-reductase","display_name":"Dihydrofolate reductase","score":0.7238132357597351},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.7223971486091614},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5596731901168823},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.5073148608207703},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.482657253742218},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.45224273204803467},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.43698593974113464},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4232126474380493},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.41917213797569275},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.39861971139907837},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3959452211856842},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3581577241420746},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.20543208718299866},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.1807347536087036},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.17271769046783447},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.07146742939949036}],"concepts":[{"id":"https://openalex.org/C2781320022","wikidata":"https://www.wikidata.org/wiki/Q417149","display_name":"Dihydrofolate reductase","level":3,"score":0.7238132357597351},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.7223971486091614},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5596731901168823},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.5073148608207703},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.482657253742218},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.45224273204803467},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.43698593974113464},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4232126474380493},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.41917213797569275},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.39861971139907837},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3959452211856842},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3581577241420746},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.20543208718299866},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.1807347536087036},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.17271769046783447},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.07146742939949036},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","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":"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":"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":"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":"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":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014227","descriptor_name":"Triazines","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","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}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00003a004","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00003a004","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:1939396","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1939396","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":2,"referenced_works":["https://openalex.org/W1517772841","https://openalex.org/W1574303240"],"related_works":["https://openalex.org/W2063930242","https://openalex.org/W2147932467","https://openalex.org/W2593258460","https://openalex.org/W1968970035","https://openalex.org/W2402459422","https://openalex.org/W3143806075","https://openalex.org/W2899763837","https://openalex.org/W2059489791","https://openalex.org/W2059020601","https://openalex.org/W2004834660"],"abstract_inverted_index":{"The":[0,70,124],"searching":[1],"and":[2,44],"characterization":[3],"of":[4,19,22,36,47,51,55,68,131,139],"large":[5],"chemical":[6],"databases":[7],"has":[8],"recently":[9],"provoked":[10],"much":[11],"interest,":[12],"particularly":[13],"with":[14,64],"respect":[15],"to":[16,33,62,74,80,112,116],"the":[17,23,26,76,101,107,120,136],"question":[18],"whether":[20,49],"any":[21,50],"compounds":[24,56],"in":[25,89],"database":[27],"could":[28],"serve":[29],"as":[30,143],"new":[31],"leads":[32],"a":[34,42,52,82,86,129,146],"compound":[35,88,102],"pharmacological":[37],"interest.":[38,69],"This":[39],"paper":[40],"introduces":[41],"fast":[43],"novel":[45],"method":[46,77],"determining":[48],"given":[53,87],"series":[54],"are":[57],"able,":[58],"on":[59,119],"geometrical":[60],"grounds,":[61],"interact":[63],"an":[65],"active":[66,137],"site":[67,138],"C":[71],"program":[72],"written":[73],"implement":[75],"is":[78,109],"able":[79],"make":[81],"qualitative":[83],"prediction":[84],"for":[85],"about":[90],"1":[91],"s":[92],"per":[93],"structure":[94],"(for":[95],"drug-sized":[96],"molecules),":[97],"while":[98,122],"still":[99],"permitting":[100],"complete":[103],"conformational":[104],"freedom.":[105],"However,":[106],"algorithm":[108],"sufficiently":[110],"flexible":[111],"permit":[113],"distance":[114],"constraints":[115],"be":[117],"placed":[118],"molecules":[121],"docking.":[123],"test":[125],"system":[126],"studied":[127],"was":[128],"family":[130],"Baker's":[132],"triazines":[133],"docking":[134],"into":[135],"dihydrofolate":[140],"reductase":[141],"(DHFR),":[142],"defined":[144],"by":[145],"methotrexate/NADPH":[147],"complex.":[148]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":3}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}
