{"id":"https://openalex.org/W1979750063","doi":"https://doi.org/10.1021/ci980054g","title":"Modeling Properties with Higher-Level Molecular Connectivity Descriptors","display_name":"Modeling Properties with Higher-Level Molecular Connectivity Descriptors","publication_year":1998,"publication_date":"1998-12-05","ids":{"openalex":"https://openalex.org/W1979750063","doi":"https://doi.org/10.1021/ci980054g","mag":"1979750063"},"language":"en","primary_location":{"id":"doi:10.1021/ci980054g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980054g","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/A5006077714","display_name":"Lionello Pogliani","orcid":null},"institutions":[{"id":"https://openalex.org/I45204951","display_name":"University of Calabria","ror":"https://ror.org/02rc97e94","country_code":"IT","type":"education","lineage":["https://openalex.org/I45204951"]}],"countries":["IT"],"is_corresponding":true,"raw_author_name":"Lionello Pogliani","raw_affiliation_strings":["Dipartimento di Chimica, Universita' della Calabria, 87030 Rende (CS), Italy"],"affiliations":[{"raw_affiliation_string":"Dipartimento di Chimica, Universita' della Calabria, 87030 Rende (CS), Italy","institution_ids":["https://openalex.org/I45204951"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5006077714"],"corresponding_institution_ids":["https://openalex.org/I45204951"],"apc_list":null,"apc_paid":null,"fwci":2.9452,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.90515104,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":94},"biblio":{"volume":"39","issue":"1","first_page":"104","last_page":"111"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T11476","display_name":"Graph theory and applications","score":0.9987999796867371,"subfield":{"id":"https://openalex.org/subfields/2608","display_name":"Geometry and Topology"},"field":{"id":"https://openalex.org/fields/26","display_name":"Mathematics"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9810000061988831,"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/computer-science","display_name":"Computer science","score":0.45126205682754517},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3409479260444641},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3298226594924927},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10112830996513367}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45126205682754517},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3409479260444641},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3298226594924927},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10112830996513367}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1021/ci980054g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci980054g","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":[{"id":"https://metadata.un.org/sdg/6","display_name":"Clean water and sanitation","score":0.5199999809265137}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":30,"referenced_works":["https://openalex.org/W1964620004","https://openalex.org/W1974697910","https://openalex.org/W1975427182","https://openalex.org/W1976919336","https://openalex.org/W1980270021","https://openalex.org/W1992747155","https://openalex.org/W1998204043","https://openalex.org/W2000628228","https://openalex.org/W2021229217","https://openalex.org/W2024012362","https://openalex.org/W2028358755","https://openalex.org/W2028968313","https://openalex.org/W2034411740","https://openalex.org/W2046486004","https://openalex.org/W2047880108","https://openalex.org/W2056823697","https://openalex.org/W2061331092","https://openalex.org/W2065470293","https://openalex.org/W2066499166","https://openalex.org/W2068042639","https://openalex.org/W2069808050","https://openalex.org/W2071588184","https://openalex.org/W2072299578","https://openalex.org/W2083751654","https://openalex.org/W2088682681","https://openalex.org/W2089697073","https://openalex.org/W2091670340","https://openalex.org/W2143050081","https://openalex.org/W2169101192","https://openalex.org/W3142152711"],"related_works":["https://openalex.org/W4391375266","https://openalex.org/W2748952813","https://openalex.org/W2390279801","https://openalex.org/W2358668433","https://openalex.org/W4396701345","https://openalex.org/W2376932109","https://openalex.org/W2001405890","https://openalex.org/W4396696052","https://openalex.org/W2382290278","https://openalex.org/W4395014643"],"abstract_inverted_index":{"The":[0,71,133],"internal":[1],"formal":[2,134],"similarity":[3,135],"of":[4,28,36,49,53,55,107,120,123,127,136,148,181,192,196,216,220,232,238,275],"different":[5,143,236],"higher-level":[6,160],"molecular":[7,13,30,43],"connectivity":[8,14,31,44],"descriptors,":[9],"also":[10,58,227],"known":[11],"as":[12,88],"terms,":[15,77],"which":[16,81,204],"can":[17,209,248],"be":[18,83,210,249],"derived":[19],"by":[20],"a":[21,25,34,50,93,111,146,193,206,217],"trial-and-error":[22,72,153],"procedure":[23,73,154],"from":[24],"medium-sized":[26],"set":[27],"eight":[29],"indices":[32],"or":[33],"subset":[35],"it":[37],"has":[38],"been":[39],"thoroughly":[40],"analyzed.":[41],"These":[42],"terms":[45,80,138,165],"are":[46,166],"interesting":[47],"descriptors":[48],"wide":[51],"range":[52],"properties":[54,144,237],"biochemical":[56],"but":[57],"organic":[59],"and":[60,68,110,131,183,201,223,234,246,258,264,268,273,281],"inorganic":[61,69,224],"compounds:":[62],"amino":[63,108,128,197,221],"acids,":[64,129],"purines,":[65,130],"pyrimidines,":[66,202],"alkanes,":[67],"salts.":[70,225],"sometimes":[74],"uncovers":[75],"\u201cdead-end\u201d":[76],"that":[78],"is,":[79],"cannot":[82],"used":[84,101,139,155],"in":[85,186],"multilinear":[86],"combinations":[87],"they":[89],"give":[90],"rise":[91],"to":[92,102,140,156,168],"worse":[94],"description,":[95],"like,":[96],"e.g.,":[97,170],"the":[98,104,118,121,124,142,149,171,174,178,189,212,228,239,266,276,282],"single":[99],"term":[100,113],"model":[103],"crystal":[105],"density":[106],"acids":[109,185,198,222],"supra":[112],"(a":[114],"third-level":[115],"descriptor)":[116],"for":[117,203],"description":[119],"solubility":[122,191],"heterogeneous":[125,194,218],"class":[126,195,219],"pyrimidines.":[132],"many":[137],"describe":[141],"simplifies":[145],"lot":[147],"otherwise":[150],"rather":[151],"lengthy":[152],"discover":[157],"new":[158],"meaningful":[159],"descriptors.":[161],"Thus,":[162],"formally":[163,252],"similar":[164,253],"capable":[167],"model,":[169],"pH":[172],"at":[173],"isoelectric":[175],"point,":[176],"pI,":[177],"specific":[179],"rotations":[180],"d-":[182],"l-amino":[184],"aqueous":[187],"solution,":[188],"water":[190,214],"plus":[199],"purines":[200],"even":[205],"fourth-level":[207],"descriptor":[208],"designed,":[211],"unfrozen":[213],"content":[215],"Further,":[226],"motor":[229],"octane":[230],"number":[231],"alkanes":[233],"five":[235],"DNA\u2212RNA":[240],"bases":[241],"(U,":[242],"T,":[243],"A,":[244],"G,":[245],"C)":[247],"modeled":[250],"with":[251],"second":[254,259,269],"level":[255],"descriptors:":[256],"first":[257,267,277],"singlet":[260,278],"excitation":[261,279],"energies":[262],"\u0394E1":[263],"\u0394E2,":[265],"oscillator":[270],"strengths,":[271],"f1":[272],"f2":[274],"energy,":[280],"molar":[283],"absorption":[284],"coefficient":[285],"\u03b5260.":[286]},"counts_by_year":[{"year":2013,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}