{"id":"https://openalex.org/W3210000176","doi":"https://doi.org/10.1080/00268976.2021.1987542","title":"Structure\u2013activity relations for antiepileptic drugs through omega polynomials and topological indices","display_name":"Structure\u2013activity relations for antiepileptic drugs through omega polynomials and topological indices","publication_year":2021,"publication_date":"2021-10-21","ids":{"openalex":"https://openalex.org/W3210000176","doi":"https://doi.org/10.1080/00268976.2021.1987542","mag":"3210000176"},"language":"en","primary_location":{"id":"doi:10.1080/00268976.2021.1987542","doi":"https://doi.org/10.1080/00268976.2021.1987542","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2021.1987542","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"},"volume":null,"type":"article","is_traditional":true,"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/A5065776837","display_name":"Medha Itagi Huilgol","orcid":"https://orcid.org/0000-0003-1548-1794","observed_orcids":["https://orcid.org/0000-0003-1548-1794"]},"institutions":[{"id":"https://openalex.org/I4405260856","display_name":"Bengaluru City University","ror":"https://ror.org/04cpe8e53","country_code":"IN","type":"education","lineage":["https://openalex.org/I4405260856"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Medha Itagi Huilgol","raw_affiliation_strings":["Department of Mathematics, Bengaluru City University, Bengaluru, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, Bengaluru City University, Bengaluru, India","institution_ids":["https://openalex.org/I4405260856"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050533217","display_name":"M. Sriram","orcid":"https://orcid.org/0000-0002-5504-1809","observed_orcids":["https://orcid.org/0000-0002-5504-1809"]},"institutions":[{"id":"https://openalex.org/I106826634","display_name":"Jain University","ror":"https://ror.org/01cnqpt53","country_code":"IN","type":"education","lineage":["https://openalex.org/I106826634"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"V. Sriram","raw_affiliation_strings":["Department of Mathematics, School of Engineering and Technology, Jain University, Bengaluru, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Mathematics, School of Engineering and Technology, Jain University, Bengaluru, India","institution_ids":["https://openalex.org/I106826634"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5062949053","display_name":"K. Balasubramanian","orcid":"https://orcid.org/0000-0002-9612-8783","observed_orcids":["https://orcid.org/0000-0002-9612-8783"]},"institutions":[{"id":"https://openalex.org/I55732556","display_name":"Arizona State University","ror":"https://ror.org/03efmqc40","country_code":"US","type":"education","lineage":["https://openalex.org/I55732556"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Krishnan Balasubramanian","raw_affiliation_strings":["School of Molecular Sciences, Arizona State University, Tempe, AZ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Molecular Sciences, Arizona State University, Tempe, AZ, USA","institution_ids":["https://openalex.org/I55732556"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5062949053"],"corresponding_institution_ids":["https://openalex.org/I55732556"],"apc_list":null,"apc_paid":null,"fwci":2.2275,"has_fulltext":false,"cited_by_count":34,"citation_normalized_percentile":{"value":0.89421529,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":99},"biblio":{"volume":"120","issue":"3","first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6977999806404114,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.6977999806404114,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T11476","display_name":"Graph theory and applications","score":0.30079999566078186,"subfield":{"id":"https://openalex.org/subfields/2607","display_name":"Discrete Mathematics and Combinatorics"},"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/T13297","display_name":"History and advancements in chemistry","score":9.999999747378752e-05,"subfield":{"id":"https://openalex.org/subfields/1207","display_name":"History and Philosophy of Science"},"field":{"id":"https://openalex.org/fields/12","display_name":"Arts and Humanities"},"domain":{"id":"https://openalex.org/domains/2","display_name":"Social Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/antiepileptic-drugs","display_name":"antiepileptic drugs","score":0.9760000109672546},{"id":"https://openalex.org/keywords/structure-activity-relationship","display_name":"structure-activity relationship","score":0.7940000295639038},{"id":"https://openalex.org/keywords/topological-indices","display_name":"topological indices","score":0.9990000128746033},{"id":"https://openalex.org/keywords/3d-qsar","display_name":"3D-QSAR","score":0.9369999766349792},{"id":"https://openalex.org/keywords/anticonvulsant-activity","display_name":"anticonvulsant activity","score":0.9869999885559082},{"id":"https://openalex.org/keywords/blood-brain-barrier-penetration","display_name":"blood-brain barrier penetration","score":0.9490000009536743},{"id":"https://openalex.org/keywords/graph-theory","display_name":"graph theory","score":0.6060000061988831}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.6665980815887451},{"id":"https://openalex.org/C2994127763","wikidata":"https://www.wikidata.org/wiki/Q576618","display_name":"Antiepileptic drug","level":3,"score":0.5506932735443115},{"id":"https://openalex.org/C2779557605","wikidata":"https://www.wikidata.org/wiki/Q9890","display_name":"Omega","level":2,"score":0.49465200304985046},{"id":"https://openalex.org/C2778186239","wikidata":"https://www.wikidata.org/wiki/Q41571","display_name":"Epilepsy","level":2,"score":0.4731777012348175},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4414427876472473},{"id":"https://openalex.org/C26517878","wikidata":"https://www.wikidata.org/wiki/Q228039","display_name":"Key (lock)","level":2,"score":0.41504448652267456},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.38185417652130127},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.3384261727333069},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3287493586540222},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.31983524560928345},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.13041287660598755},{"id":"https://openalex.org/C118552586","wikidata":"https://www.wikidata.org/wiki/Q7867","display_name":"Psychiatry","level":1,"score":0.11029881238937378},{"id":"https://openalex.org/C38652104","wikidata":"https://www.wikidata.org/wiki/Q3510521","display_name":"Computer security","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.1080/00268976.2021.1987542","doi":"https://doi.org/10.1080/00268976.2021.1987542","is_oa":false,"landing_page_url":"https://doi.org/10.1080/00268976.2021.1987542","pdf_url":null,"source":{"id":"https://openalex.org/S204809294","display_name":"Molecular Physics","issn_l":"0026-8976","issn":["0026-8976","1362-3028"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-d","jufo-1","norway-1","poland-70","russia-white-list-3"],"host_organization":"https://openalex.org/P4310320547","host_organization_name":"Taylor & Francis","host_organization_lineage":["https://openalex.org/P4310320547","https://openalex.org/P4310320449"],"host_organization_lineage_names":["Taylor & Francis","Informa"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecular Physics","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.8560000061988831,"id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":71,"referenced_works":["https://openalex.org/W1898303408","https://openalex.org/W1963635225","https://openalex.org/W1980698230","https://openalex.org/W1988396217","https://openalex.org/W2000076674","https://openalex.org/W2007981503","https://openalex.org/W2012827589","https://openalex.org/W2016496752","https://openalex.org/W2018032934","https://openalex.org/W2018756269","https://openalex.org/W2024040351","https://openalex.org/W2029782076","https://openalex.org/W2030567377","https://openalex.org/W2038588313","https://openalex.org/W2038933710","https://openalex.org/W2071192356","https://openalex.org/W2072949394","https://openalex.org/W2076274021","https://openalex.org/W2079372218","https://openalex.org/W2080255676","https://openalex.org/W2085908220","https://openalex.org/W2088276984","https://openalex.org/W2089806302","https://openalex.org/W2112021703","https://openalex.org/W2116677893","https://openalex.org/W2134473756","https://openalex.org/W2137732900","https://openalex.org/W2137896898","https://openalex.org/W2154216044","https://openalex.org/W2158704933","https://openalex.org/W2164611783","https://openalex.org/W2203179001","https://openalex.org/W2253794142","https://openalex.org/W2315470578","https://openalex.org/W2316446112","https://openalex.org/W2318794083","https://openalex.org/W2320578611","https://openalex.org/W2337950557","https://openalex.org/W2407431430","https://openalex.org/W2523014675","https://openalex.org/W2524801494","https://openalex.org/W2541758494","https://openalex.org/W2609369771","https://openalex.org/W2749146328","https://openalex.org/W2768447422","https://openalex.org/W2790434917","https://openalex.org/W2889906756","https://openalex.org/W2894999269","https://openalex.org/W2912589418","https://openalex.org/W2953184920","https://openalex.org/W2973326097","https://openalex.org/W2975431944","https://openalex.org/W2984347806","https://openalex.org/W2998704217","https://openalex.org/W3025812885","https://openalex.org/W3031604826","https://openalex.org/W3045040482","https://openalex.org/W3047518029","https://openalex.org/W3098373555","https://openalex.org/W3103485761","https://openalex.org/W3119244125","https://openalex.org/W3121635648","https://openalex.org/W3135188595","https://openalex.org/W3153357212","https://openalex.org/W3183918461","https://openalex.org/W3216264114","https://openalex.org/W4232918452","https://openalex.org/W4248307879","https://openalex.org/W4255127451","https://openalex.org/W4285719527","https://openalex.org/W4403252750"],"related_works":["https://openalex.org/W1985548968","https://openalex.org/W4389393189","https://openalex.org/W4226283378","https://openalex.org/W1992874725","https://openalex.org/W2004249593","https://openalex.org/W2944716375","https://openalex.org/W4392462369","https://openalex.org/W3045193273","https://openalex.org/W2016160946","https://openalex.org/W2408146492"],"abstract_inverted_index":{"Epilepsy":[0],"has":[1],"impacted":[2],"more":[3],"than":[4],"50":[5],"million":[6],"people":[7],"worldwide,":[8],"and":[9,30,59,65,76,93,112,144],"it":[10],"continues":[11],"to":[12,68,96,160],"pose":[13],"challenges":[14],"for":[15,49,73,100,132],"drug":[16,34],"discovery.":[17],"There":[18],"is":[19,157],"a":[20,128],"dearth":[21],"of":[22,33,56,78,103,123,136,142,146,154],"reliable":[23,104],"experimental":[24],"data":[25],"on":[26,120],"antiepileptic":[27,50],"drugs":[28],"(AED)":[29],"the":[31,41,74,90,101,116,121,133,147,152,162],"mechanisms":[32],"activity":[35],"are":[36],"not":[37],"well":[38],"understood.":[39],"In":[40],"current":[42],"study":[43],"we":[44],"develop":[45],"novel":[46],"mathematical":[47,92],"tools":[48,95,114,126],"molecules":[51],"as":[52,81],"an":[53,139,155],"integral":[54],"part":[55],"machine":[57],"learning":[58],"artificial":[60],"intelligence":[61],"through":[62],"omega":[63],"polynomials":[64],"topological":[66,113],"indices":[67],"derive":[69],"robust":[70,129],"structure\u2013activity":[71,105,118],"relations":[72,119],"correlation":[75],"prediction":[77,135],"anticonvulsant":[79],"activities":[80],"measured":[82],"by":[83],"their":[84],"ED50":[85,134],"values.":[86],"We":[87,107],"have":[88],"applied":[89],"developed":[91,117],"computational":[94],"31":[97],"potential":[98],"AEDs":[99,137],"development":[102],"relations.":[106],"show":[108],"using":[109],"both":[110],"statistical":[111],"that":[115,150],"basis":[122],"graph":[124],"theoretical":[125],"provide":[127],"3D-QSAR":[130],"equation":[131],"with":[138],"R":[140],"value":[141],"0.975,":[143],"one":[145],"key":[148],"factors":[149],"determines":[151],"potency":[153],"AED":[156],"its":[158],"ability":[159],"penetrate":[161],"blood\u2013brain\u2013barrier":[163],"(BBB).":[164]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":13},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":8}],"updated_date":"2026-10-14T16:39:01.820549","created_date":"2021-11-08T00:00:00"}