{"id":"https://openalex.org/W2202670106","doi":"https://doi.org/10.1021/ci020375z","title":"Looking for an Unambiguous Geometrical Definition of Organic Series from 3-D Molecular Similarity Indices","display_name":"Looking for an Unambiguous Geometrical Definition of Organic Series from 3-D Molecular Similarity Indices","publication_year":2002,"publication_date":"2002-11-28","ids":{"openalex":"https://openalex.org/W2202670106","doi":"https://doi.org/10.1021/ci020375z","mag":"2202670106","pmid":"https://pubmed.ncbi.nlm.nih.gov/12546559"},"language":"en","primary_location":{"id":"doi:10.1021/ci020375z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci020375z","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/A5054210661","display_name":"Marina Cotta\u2010Ramusino","orcid":null},"institutions":[{"id":"https://openalex.org/I27897274","display_name":"Istituto Superiore di Sanit\u00e0","ror":"https://ror.org/02hssy432","country_code":"IT","type":"government","lineage":["https://openalex.org/I27897274"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Marina Cotta-Ramusino","raw_affiliation_strings":["Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy"],"affiliations":[{"raw_affiliation_string":"Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy","institution_ids":["https://openalex.org/I27897274"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5084913709","display_name":"Romualdo Benigni","orcid":"https://orcid.org/0000-0003-0943-1811"},"institutions":[{"id":"https://openalex.org/I27897274","display_name":"Istituto Superiore di Sanit\u00e0","ror":"https://ror.org/02hssy432","country_code":"IT","type":"government","lineage":["https://openalex.org/I27897274"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Romualdo Benigni","raw_affiliation_strings":["Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy"],"affiliations":[{"raw_affiliation_string":"Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy","institution_ids":["https://openalex.org/I27897274"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5089291162","display_name":"Laura Passerini","orcid":"https://orcid.org/0000-0002-4020-7386"},"institutions":[{"id":"https://openalex.org/I27897274","display_name":"Istituto Superiore di Sanit\u00e0","ror":"https://ror.org/02hssy432","country_code":"IT","type":"government","lineage":["https://openalex.org/I27897274"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Laura Passerini","raw_affiliation_strings":["Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy"],"affiliations":[{"raw_affiliation_string":"Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy","institution_ids":["https://openalex.org/I27897274"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5013428460","display_name":"Alessandro Giuliani","orcid":"https://orcid.org/0000-0002-4640-804X"},"institutions":[{"id":"https://openalex.org/I27897274","display_name":"Istituto Superiore di Sanit\u00e0","ror":"https://ror.org/02hssy432","country_code":"IT","type":"government","lineage":["https://openalex.org/I27897274"]}],"countries":["IT"],"is_corresponding":false,"raw_author_name":"Alessandro Giuliani","raw_affiliation_strings":["Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy"],"affiliations":[{"raw_affiliation_string":"Laboratory of Pharmaceutical Chemistry, and Laboratory of Comparative Toxicology and Ecotoxicology, Istituto Superiore di Sanita', Viale Regina Elena 299, 00161 Rome - Italy","institution_ids":["https://openalex.org/I27897274"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5054210661"],"corresponding_institution_ids":["https://openalex.org/I27897274"],"apc_list":null,"apc_paid":null,"fwci":1.0163,"has_fulltext":false,"cited_by_count":5,"citation_normalized_percentile":{"value":0.77467138,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"43","issue":"1","first_page":"248","last_page":"254"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9975000023841858,"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":0.9975000023841858,"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/T10640","display_name":"Spectroscopy and Chemometric Analyses","score":0.9959999918937683,"subfield":{"id":"https://openalex.org/subfields/1602","display_name":"Analytical 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/T10836","display_name":"Metabolomics and Mass Spectrometry Studies","score":0.9958999752998352,"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/series","display_name":"Series (stratigraphy)","score":0.8089119791984558},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.7392370104789734},{"id":"https://openalex.org/keywords/principal-component-analysis","display_name":"Principal component analysis","score":0.542281985282898},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.520825982093811},{"id":"https://openalex.org/keywords/perspective","display_name":"Perspective (graphical)","score":0.4989585876464844},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.44706326723098755},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.42482322454452515},{"id":"https://openalex.org/keywords/component","display_name":"Component (thermodynamics)","score":0.4219288229942322},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.3547552227973938},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.333243191242218},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.25529396533966064},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.23980683088302612},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.23443180322647095},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.14039680361747742},{"id":"https://openalex.org/keywords/geology","display_name":"Geology","score":0.13861951231956482},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1179458498954773},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.11652284860610962},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.08324018120765686},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.07608619332313538},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.07491585612297058},{"id":"https://openalex.org/keywords/quantum-mechanics","display_name":"Quantum mechanics","score":0.06451928615570068}],"concepts":[{"id":"https://openalex.org/C143724316","wikidata":"https://www.wikidata.org/wiki/Q312468","display_name":"Series (stratigraphy)","level":2,"score":0.8089119791984558},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7392370104789734},{"id":"https://openalex.org/C27438332","wikidata":"https://www.wikidata.org/wiki/Q2873","display_name":"Principal component analysis","level":2,"score":0.542281985282898},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.520825982093811},{"id":"https://openalex.org/C12713177","wikidata":"https://www.wikidata.org/wiki/Q1900281","display_name":"Perspective (graphical)","level":2,"score":0.4989585876464844},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.44706326723098755},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.42482322454452515},{"id":"https://openalex.org/C168167062","wikidata":"https://www.wikidata.org/wiki/Q1117970","display_name":"Component (thermodynamics)","level":2,"score":0.4219288229942322},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.3547552227973938},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.333243191242218},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.25529396533966064},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.23980683088302612},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.23443180322647095},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.14039680361747742},{"id":"https://openalex.org/C127313418","wikidata":"https://www.wikidata.org/wiki/Q1069","display_name":"Geology","level":0,"score":0.13861951231956482},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1179458498954773},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.11652284860610962},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.08324018120765686},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.07608619332313538},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.07491585612297058},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.06451928615570068},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci020375z","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci020375z","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:12546559","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/12546559","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":13,"referenced_works":["https://openalex.org/W1990160768","https://openalex.org/W1997751772","https://openalex.org/W1998932163","https://openalex.org/W2008517160","https://openalex.org/W2009506884","https://openalex.org/W2013561300","https://openalex.org/W2024322668","https://openalex.org/W2025948031","https://openalex.org/W2040105358","https://openalex.org/W2062537982","https://openalex.org/W2104237916","https://openalex.org/W2110115173","https://openalex.org/W2161239029"],"related_works":["https://openalex.org/W1975632186","https://openalex.org/W3027745756","https://openalex.org/W3205213561","https://openalex.org/W2531880140","https://openalex.org/W2126145365","https://openalex.org/W2036609560","https://openalex.org/W346861917","https://openalex.org/W3024018414","https://openalex.org/W385273440","https://openalex.org/W2132075686"],"abstract_inverted_index":{"A":[0],"mathematically":[1],"consistent":[2],"definition":[3],"of":[4,11,25,50,62,80,90,104,125],"series":[5,41,44],"was":[6,32],"derived":[7],"by":[8,76,86],"the":[9,36,40,53,63,72,77,87,102,105,116,123],"application":[10],"Principal":[12],"Component":[13],"Analysis":[14],"to":[15,35,101],"3-D":[16],"similarity":[17],"indices":[18],"(ASP":[19],"Software).":[20],"For":[21],"two":[22],"data":[23,127],"sets":[24],"aromatic":[26],"molecules,":[27],"a":[28,67,109],"mono-dimensional":[29,54],"numerical":[30],"ordering":[31],"derived,":[33],"corresponding":[34],"consensus":[37],"distance":[38],"from":[39,108],"lead.":[42],"The":[43],"is":[45],"unambiguously":[46],"defined":[47],"in":[48,66,122],"terms":[49],"location":[51],"along":[52,56,71],"axis,":[55],"which":[57,91],"shape":[58,84],"and":[59,83],"electrostatic":[60,81],"features":[61],"molecules":[64],"vary":[65],"coordinated":[68],"way.":[69],"Molecules":[70],"axis":[73],"are":[74],"characterized":[75],"same":[78],"pattern":[79],"potential":[82],"shared":[85],"lead":[88],"compound,":[89],"they":[92],"represent":[93],"linearly":[94],"\"shifted\"":[95],"replicas.":[96],"This":[97],"approach":[98],"can":[99],"contribute":[100],"exploration":[103],"chemical":[106],"spaces":[107],"local":[110],"\"fine":[111],"grain\"":[112,118],"perspective,":[113],"thus":[114],"complementing":[115],"\"coarse":[117],"descriptions":[119],"normally":[120],"used":[121],"analysis":[124],"large":[126],"sets.":[128]},"counts_by_year":[{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}