{"id":"https://openalex.org/W4310593367","doi":"https://doi.org/10.1021/acs.jcim.2c00790","title":"Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules","display_name":"Graph-Convolutional Neural Net Model of the Statistical Torsion Profiles for Small Organic Molecules","publication_year":2022,"publication_date":"2022-12-01","ids":{"openalex":"https://openalex.org/W4310593367","doi":"https://doi.org/10.1021/acs.jcim.2c00790","pmid":"https://pubmed.ncbi.nlm.nih.gov/36456533"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.2c00790","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00790","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5064358366","display_name":"Eugene Raush","orcid":null},"institutions":[{"id":"https://openalex.org/I4210111989","display_name":"Molsoft (United States)","ror":"https://ror.org/024712k05","country_code":"US","type":"company","lineage":["https://openalex.org/I4210111989"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eugene Raush","raw_affiliation_strings":["Molsoft L.L.C., 11199 Sorrento Valley Road, S209, San Diego, California92121, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molsoft L.L.C., 11199 Sorrento Valley Road, S209, San Diego, California92121, United States","institution_ids":["https://openalex.org/I4210111989"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5064101943","display_name":"Ruben Abagyan","orcid":"https://orcid.org/0000-0001-9309-2976"},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Ruben Abagyan","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California92093, United States"],"raw_orcid":"https://orcid.org/0000-0001-9309-2976","affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California San Diego, La Jolla, California92093, United States","institution_ids":["https://openalex.org/I36258959","https://openalex.org/I6750721"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5070322806","display_name":"Maxim Totrov","orcid":"https://orcid.org/0000-0001-8594-274X"},"institutions":[{"id":"https://openalex.org/I4210111989","display_name":"Molsoft (United States)","ror":"https://ror.org/024712k05","country_code":"US","type":"company","lineage":["https://openalex.org/I4210111989"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Maxim Totrov","raw_affiliation_strings":["Molsoft L.L.C., 11199 Sorrento Valley Road, S209, San Diego, California92121, United States"],"raw_orcid":"https://orcid.org/0000-0001-8594-274X","affiliations":[{"raw_affiliation_string":"Molsoft L.L.C., 11199 Sorrento Valley Road, S209, San Diego, California92121, United States","institution_ids":["https://openalex.org/I4210111989"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5070322806"],"corresponding_institution_ids":["https://openalex.org/I4210111989"],"apc_list":null,"apc_paid":null,"fwci":0.3984,"has_fulltext":false,"cited_by_count":4,"citation_normalized_percentile":{"value":0.6320878,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"62","issue":"23","first_page":"5896","last_page":"5906"},"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/T11948","display_name":"Machine Learning in Materials Science","score":0.9987999796867371,"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/T10798","display_name":"Crystallography and molecular interactions","score":0.9973000288009644,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"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/torsion","display_name":"Torsion (gastropod)","score":0.7241246700286865},{"id":"https://openalex.org/keywords/vicinal","display_name":"Vicinal","score":0.7057953476905823},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5840872526168823},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.5703563094139099},{"id":"https://openalex.org/keywords/statistical-model","display_name":"Statistical model","score":0.4396061599254608},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43051791191101074},{"id":"https://openalex.org/keywords/graph","display_name":"Graph","score":0.42141252756118774},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3588621914386749},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.33410364389419556},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3006872534751892},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.279107004404068},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.08326423168182373}],"concepts":[{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.7241246700286865},{"id":"https://openalex.org/C121349320","wikidata":"https://www.wikidata.org/wiki/Q285851","display_name":"Vicinal","level":2,"score":0.7057953476905823},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5840872526168823},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.5703563094139099},{"id":"https://openalex.org/C114289077","wikidata":"https://www.wikidata.org/wiki/Q3284399","display_name":"Statistical model","level":2,"score":0.4396061599254608},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43051791191101074},{"id":"https://openalex.org/C132525143","wikidata":"https://www.wikidata.org/wiki/Q141488","display_name":"Graph","level":2,"score":0.42141252756118774},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3588621914386749},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.33410364389419556},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3006872534751892},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.279107004404068},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.08326423168182373},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C90856448","wikidata":"https://www.wikidata.org/wiki/Q431","display_name":"Zoology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D003461","descriptor_name":"Crystallography","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D016571","descriptor_name":"Neural Networks, Computer","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.2c00790","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.2c00790","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:36456533","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36456533","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"display_name":"Affordable and clean energy","score":0.8799999952316284,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":50,"referenced_works":["https://openalex.org/W1973479264","https://openalex.org/W1988037271","https://openalex.org/W1995850373","https://openalex.org/W2001428495","https://openalex.org/W2017139828","https://openalex.org/W2020770089","https://openalex.org/W2027638447","https://openalex.org/W2044941930","https://openalex.org/W2058379726","https://openalex.org/W2070405735","https://openalex.org/W2071579644","https://openalex.org/W2075393035","https://openalex.org/W2078145018","https://openalex.org/W2078374001","https://openalex.org/W2089974748","https://openalex.org/W2090173020","https://openalex.org/W2095026430","https://openalex.org/W2100125011","https://openalex.org/W2102940758","https://openalex.org/W2105649494","https://openalex.org/W2112613829","https://openalex.org/W2117539524","https://openalex.org/W2127463492","https://openalex.org/W2130479394","https://openalex.org/W2170214641","https://openalex.org/W2180271118","https://openalex.org/W2194775991","https://openalex.org/W2244785476","https://openalex.org/W2290847742","https://openalex.org/W2319902168","https://openalex.org/W2587816047","https://openalex.org/W2591176288","https://openalex.org/W2630248196","https://openalex.org/W2761273232","https://openalex.org/W2767560817","https://openalex.org/W2902494076","https://openalex.org/W2947658954","https://openalex.org/W2951669052","https://openalex.org/W2957050889","https://openalex.org/W2963092996","https://openalex.org/W3025053074","https://openalex.org/W3030071125","https://openalex.org/W3100157108","https://openalex.org/W3132756803","https://openalex.org/W3152688132","https://openalex.org/W3181755904","https://openalex.org/W3199469508","https://openalex.org/W3206500648","https://openalex.org/W4210756221","https://openalex.org/W4281381643"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2748952813","https://openalex.org/W2952283707","https://openalex.org/W2213997245","https://openalex.org/W2152498827","https://openalex.org/W2953159660","https://openalex.org/W2020064574","https://openalex.org/W1999404427","https://openalex.org/W2950676117","https://openalex.org/W4310593367"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,52,62],"graph-convolutional":[3],"neural":[4],"network":[5],"(GCNN)-based":[6],"method":[7],"for":[8,97],"learning":[9],"and":[10,59,70,108],"prediction":[11,107],"of":[12,55,64,92],"statistical":[13,73,95],"torsional":[14,49],"profiles":[15,74,96],"(STP)":[16],"in":[17,39],"small":[18],"organic":[19],"molecules":[20],"based":[21],"on":[22],"the":[23,37,40,67,90,93],"experimental":[24],"X-ray":[25],"structure":[26],"data.":[27],"A":[28,100],"specialized":[29],"GCNN":[30],"torsion":[31,56,84],"profile":[32,106],"model":[33,47],"is":[34,110],"trained":[35],"using":[36],"structures":[38],"Crystallography":[41],"Open":[42],"Database":[43],"(COD).":[44],"The":[45],"GCNN-STP":[46,72,94],"captures":[48],"preferences":[50],"over":[51],"wide":[53],"range":[54],"rotor":[57],"chemotypes":[58],"correctly":[60],"predicts":[61],"variety":[63],"effects":[65],"from":[66],"vicinal":[68],"atoms":[69],"moieties.":[71],"also":[75],"show":[76],"good":[77],"agreement":[78],"with":[79],"quantum":[80],"chemically":[81],"(DFT)":[82],"calculated":[83],"energy":[85],"profiles.":[86],"Furthermore,":[87],"we":[88],"demonstrate":[89],"application":[91],"conformer":[98],"generation.":[99],"web":[101],"server":[102],"that":[103],"allows":[104],"interactive":[105],"viewing":[109],"made":[111],"freely":[112],"available":[113],"at":[114],"https://www.molsoft.com/tortool.html.":[115]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-07-30T17:31:21.811387","created_date":"2022-12-12T00:00:00"}
