{"id":"https://openalex.org/W1991619291","doi":"https://doi.org/10.1021/ci950164c","title":"The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity","display_name":"The Coding of the Three-Dimensional Structure of Molecules by Molecular Transforms and Its Application to Structure-Spectra Correlations and Studies of Biological Activity","publication_year":1996,"publication_date":"1996-01-01","ids":{"openalex":"https://openalex.org/W1991619291","doi":"https://doi.org/10.1021/ci950164c","mag":"1991619291"},"language":"en","primary_location":{"id":"doi:10.1021/ci950164c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950164c","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"],"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/A5062761449","display_name":"Jan Schuur","orcid":null},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Jan H. Schuur","raw_affiliation_strings":["Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5007877026","display_name":"Paul M. Selzer","orcid":"https://orcid.org/0000-0001-6048-2636"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Paul Selzer","raw_affiliation_strings":["Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5038599370","display_name":"Johann Gasteiger","orcid":"https://orcid.org/0000-0003-2036-7144"},"institutions":[{"id":"https://openalex.org/I181369854","display_name":"Friedrich-Alexander-Universit\u00e4t Erlangen-N\u00fcrnberg","ror":"https://ror.org/00f7hpc57","country_code":"DE","type":"education","lineage":["https://openalex.org/I181369854"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Johann Gasteiger","raw_affiliation_strings":["Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer-Chemie-Centrum, Institut f\u00fcr Organische Chemie, Universit\u00e4t Erlangen-N\u00fcrnberg, N\u00e4gelsbachstrasse 25, D-91052 Erlangen, Germany","institution_ids":["https://openalex.org/I181369854"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":9.8194,"has_fulltext":false,"cited_by_count":349,"citation_normalized_percentile":{"value":0.98551377,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":100},"biblio":{"volume":"36","issue":"2","first_page":"334","last_page":"344"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9984999895095825,"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":0.9984999895095825,"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":0.9837999939918518,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9754999876022339,"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/molecule","display_name":"Molecule","score":0.7525391578674316},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.558479368686676},{"id":"https://openalex.org/keywords/benzene","display_name":"Benzene","score":0.5286800265312195},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.5011217594146729},{"id":"https://openalex.org/keywords/cyclohexane","display_name":"Cyclohexane","score":0.49958372116088867},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.45230889320373535},{"id":"https://openalex.org/keywords/naphthalene","display_name":"Naphthalene","score":0.42270106077194214},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37472009658813477},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.30043724179267883},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.13490262627601624}],"concepts":[{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.7525391578674316},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.558479368686676},{"id":"https://openalex.org/C2777691172","wikidata":"https://www.wikidata.org/wiki/Q2270","display_name":"Benzene","level":2,"score":0.5286800265312195},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.5011217594146729},{"id":"https://openalex.org/C2778237882","wikidata":"https://www.wikidata.org/wiki/Q211433","display_name":"Cyclohexane","level":2,"score":0.49958372116088867},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.45230889320373535},{"id":"https://openalex.org/C2779255514","wikidata":"https://www.wikidata.org/wiki/Q179724","display_name":"Naphthalene","level":2,"score":0.42270106077194214},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37472009658813477},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.30043724179267883},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.13490262627601624},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci950164c","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci950164c","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"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":21,"referenced_works":["https://openalex.org/W65738273","https://openalex.org/W601411071","https://openalex.org/W1972500529","https://openalex.org/W1973038589","https://openalex.org/W1979294810","https://openalex.org/W1985781802","https://openalex.org/W1991848143","https://openalex.org/W1999118725","https://openalex.org/W2003889584","https://openalex.org/W2005710375","https://openalex.org/W2008517160","https://openalex.org/W2033293438","https://openalex.org/W2042687473","https://openalex.org/W2052696550","https://openalex.org/W2063060349","https://openalex.org/W2067488616","https://openalex.org/W2079333727","https://openalex.org/W2091837263","https://openalex.org/W2121580007","https://openalex.org/W2122612444","https://openalex.org/W2132817180"],"related_works":["https://openalex.org/W1974483579","https://openalex.org/W2048564905","https://openalex.org/W2011989363","https://openalex.org/W2157120974","https://openalex.org/W2118825703","https://openalex.org/W1992412504","https://openalex.org/W2056194727","https://openalex.org/W1602499037","https://openalex.org/W2950271934","https://openalex.org/W3094072642"],"abstract_inverted_index":{"A":[0],"molecular":[1,86,106,150],"transform,":[2],"derived":[3],"from":[4],"an":[5,78,161],"equation":[6],"used":[7,109],"in":[8,98,110],"electron":[9],"diffraction":[10],"studies,":[11],"is":[12,144],"developed":[13],"that":[14],"allows":[15],"the":[16,19,65,71,129,153],"representation":[17,44,87,107,148],"of":[18,22,29,45,52,73,80,101,136,149,155,163],"three-dimensional":[20],"structure":[21],"a":[23,26,46,99],"molecule":[24],"by":[25,77,160],"fixed":[27],"number":[28],"values.":[30],"Various":[31],"atomic":[32],"properties":[33],"can":[34],"be":[35],"taken":[36],"into":[37,134],"account":[38],"giving":[39],"high":[40],"flexibility":[41],"to":[42,90,114,123,128,146],"this":[43,85,147],"molecule.":[47],"This":[48,105],"3D-MoRSE":[49],"(Molecule":[50],"Representation":[51],"Structures":[53],"based":[54],"on":[55],"Electron":[56],"diffraction)":[57],"code":[58],"retains":[59],"important":[60],"structural":[61,103],"features":[62],"such":[63],"as":[64,75,158],"mass":[66],"(see":[67],"ref":[68],"35)":[69],"and":[70,95,119,122,139],"amount":[72],"branching":[74],"evidenced":[76],"investigation":[79,162],"monosubstituted":[81,164],"benzene":[82,165],"derivatives.":[83,166],"Furthermore,":[84],"was":[88,108],"able":[89],"distinguish":[91,115],"between":[92,116],"benzene,":[93],"cyclohexane,":[94],"naphthalene":[96],"derivatives":[97],"dataset":[100],"great":[102],"variety.":[104],"counterpropagation":[111],"neural":[112],"networks":[113],"dopamine":[117],"D1":[118],"D2":[120],"agonists":[121],"group":[124],"31":[125],"steroids":[126],"binding":[127,131],"corticosteroid":[130],"globulin":[132],"receptor":[133],"compounds":[135],"high,":[137],"medium,":[138],"low":[140],"activity.":[141],"Great":[142],"promise":[143],"given":[145],"structures":[151],"for":[152],"simulation":[154],"infrared":[156],"spectra":[157],"revealed":[159]},"counts_by_year":[{"year":2025,"cited_by_count":11},{"year":2024,"cited_by_count":15},{"year":2023,"cited_by_count":6},{"year":2022,"cited_by_count":8},{"year":2021,"cited_by_count":13},{"year":2020,"cited_by_count":11},{"year":2019,"cited_by_count":11},{"year":2018,"cited_by_count":9},{"year":2017,"cited_by_count":11},{"year":2016,"cited_by_count":12},{"year":2015,"cited_by_count":14},{"year":2014,"cited_by_count":11},{"year":2013,"cited_by_count":14},{"year":2012,"cited_by_count":22}],"updated_date":"2026-06-11T09:08:48.828518","created_date":"2025-10-10T00:00:00"}