{"id":"https://openalex.org/W2048401278","doi":"https://doi.org/10.1021/ci00007a003","title":"Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles","display_name":"Compare Conformer: a program for the rapid comparison of molecular conformers based on interatomic distances and torsion angles","publication_year":1992,"publication_date":"1992-05-01","ids":{"openalex":"https://openalex.org/W2048401278","doi":"https://doi.org/10.1021/ci00007a003","mag":"2048401278","pmid":"https://pubmed.ncbi.nlm.nih.gov/1607395"},"language":"en","primary_location":{"id":"doi:10.1021/ci00007a003","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00007a003","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/A5074236040","display_name":"Istv\u00e1n Kolossv\u00e1ry","orcid":"https://orcid.org/0000-0002-0424-4577"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Istvan Kolossvary","raw_affiliation_strings":["Research Department, CIBA-GEIGY Corporation, Summit, New Jersey 07901","Research Department, CIBA-GEIGY Corp. Summit, New Jersey 07901"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Research Department, CIBA-GEIGY Corporation, Summit, New Jersey 07901","institution_ids":[]},{"raw_affiliation_string":"Research Department, CIBA-GEIGY Corp. Summit, New Jersey 07901","institution_ids":["https://openalex.org/I1283582996"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5061379138","display_name":"Wayne C. Guida","orcid":"https://orcid.org/0000-0003-3353-4853"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Wayne C. Guida","raw_affiliation_strings":[],"raw_orcid":null,"affiliations":[]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.8694,"has_fulltext":false,"cited_by_count":28,"citation_normalized_percentile":{"value":0.90874067,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"32","issue":"3","first_page":"191","last_page":"199"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991999864578247,"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":0.9991999864578247,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9557999968528748,"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/T11882","display_name":"Plant biochemistry and biosynthesis","score":0.9435999989509583,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.9062395095825195},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.676478385925293},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.4242528975009918},{"id":"https://openalex.org/keywords/orientation","display_name":"Orientation (vector space)","score":0.4184058606624603},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.38695618510246277},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2955058217048645},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.2927103638648987},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.2795410752296448},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2643470764160156},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.25258150696754456},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.12556856870651245},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08511534333229065}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.9062395095825195},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.676478385925293},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.4242528975009918},{"id":"https://openalex.org/C16345878","wikidata":"https://www.wikidata.org/wiki/Q107472979","display_name":"Orientation (vector space)","level":2,"score":0.4184058606624603},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.38695618510246277},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2955058217048645},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.2927103638648987},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.2795410752296448},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2643470764160156},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.25258150696754456},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.12556856870651245},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08511534333229065},{"id":"https://openalex.org/C90856448","wikidata":"https://www.wikidata.org/wiki/Q431","display_name":"Zoology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000109","descriptor_name":"Acetylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000109","descriptor_name":"Acetylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D000109","descriptor_name":"Acetylcholine","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D000465","descriptor_name":"Algorithms","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":"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":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000031","qualifier_name":"analogs & derivatives","is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009116","descriptor_name":"Muscarine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009538","descriptor_name":"Nicotine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009538","descriptor_name":"Nicotine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D009538","descriptor_name":"Nicotine","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010277","descriptor_name":"Parasympathomimetics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010277","descriptor_name":"Parasympathomimetics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010277","descriptor_name":"Parasympathomimetics","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00007a003","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00007a003","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:1607395","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/1607395","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":0,"referenced_works":[],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W2023036309","https://openalex.org/W1972863456","https://openalex.org/W2089371831","https://openalex.org/W4385077663","https://openalex.org/W2052399476","https://openalex.org/W2077273959","https://openalex.org/W2810163160","https://openalex.org/W4220905048","https://openalex.org/W2037964119"],"abstract_inverted_index":{"A":[0],"computer":[1],"program":[2,74],"for":[3,78],"comparison":[4],"of":[5,8,11,35,53,88],"the":[6,41,54,67,85,104],"conformations":[7],"a":[9,48],"number":[10],"related":[12],"molecular":[13,80],"structures":[14],"is":[15],"described.":[16],"The":[17,28,59,73],"comparisons":[18,29,43,68],"are":[19,30,91],"performed":[20,46,71],"on":[21,32],"either":[22],"interatomic":[23],"distances":[24,36],"or":[25,37],"torsion":[26,38],"angles.":[27],"accomplished":[31],"ordered":[33],"pairs":[34,56],"angles,":[39],"and":[40],"distance":[42,55],"can":[44],"be":[45,70,76],"in":[47,83,93,103],"manner":[49],"that":[50,65,99],"allows":[51],"permutation":[52],"being":[57],"compared.":[58],"algorithm":[60],"utilizes":[61],"bit-string":[62],"Boolean":[63],"operations":[64],"allow":[66],"to":[69,95],"rapidly.":[72],"should":[75],"useful":[77],"computer-assisted":[79],"modeling":[81],"studies":[82],"which":[84],"viable":[86],"conformers":[87,98],"bioactive":[89],"analogues":[90],"compared":[92],"order":[94],"locate":[96],"those":[97],"place":[100],"key":[101],"substituents":[102],"same":[105],"spatial":[106],"orientation.":[107]},"counts_by_year":[{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2014,"cited_by_count":1}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}