{"id":"https://openalex.org/W1976157661","doi":"https://doi.org/10.1021/ci400719v","title":"Binding Free-Energy Calculation Is a Powerful Tool for Drug Optimization: Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3\u03b2","display_name":"Binding Free-Energy Calculation Is a Powerful Tool for Drug Optimization: Calculation and Measurement of Binding Free Energy for 7-Azaindole Derivatives to Glycogen Synthase Kinase-3\u03b2","publication_year":2014,"publication_date":"2014-06-02","ids":{"openalex":"https://openalex.org/W1976157661","doi":"https://doi.org/10.1021/ci400719v","mag":"1976157661","pmid":"https://pubmed.ncbi.nlm.nih.gov/24884406"},"language":"en","primary_location":{"id":"doi:10.1021/ci400719v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400719v","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/A5100872176","display_name":"Kunihiro Kitamura","orcid":null},"institutions":[{"id":"https://openalex.org/I157960836","display_name":"Nihon Pharmaceutical University","ror":"https://ror.org/039aamd19","country_code":"JP","type":"education","lineage":["https://openalex.org/I157960836"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Kunihiro Kitamura","raw_affiliation_strings":["Nihon Pharmaceutical University, 10281 Komuro, Ina-cho, Kitaadachi-gun, Saitama 362-0806, Japan"],"affiliations":[{"raw_affiliation_string":"Nihon Pharmaceutical University, 10281 Komuro, Ina-cho, Kitaadachi-gun, Saitama 362-0806, Japan","institution_ids":["https://openalex.org/I157960836"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5061151303","display_name":"Yunoshin Tamura","orcid":"https://orcid.org/0000-0003-3901-4082"},"institutions":[{"id":"https://openalex.org/I144245601","display_name":"Taisho Pharmaceutical (Japan)","ror":"https://ror.org/033nw2736","country_code":"JP","type":"company","lineage":["https://openalex.org/I144245601"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Yunoshin Tamura","raw_affiliation_strings":["Taisho Pharmaceutical Co. Ltd., 1-403 Yoshino-cho, Kita-ku, Saitama-shi, Saitama 331-9530, Japan"],"affiliations":[{"raw_affiliation_string":"Taisho Pharmaceutical Co. Ltd., 1-403 Yoshino-cho, Kita-ku, Saitama-shi, Saitama 331-9530, Japan","institution_ids":["https://openalex.org/I144245601"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5018241628","display_name":"Tomokazu Ueki","orcid":null},"institutions":[{"id":"https://openalex.org/I144245601","display_name":"Taisho Pharmaceutical (Japan)","ror":"https://ror.org/033nw2736","country_code":"JP","type":"company","lineage":["https://openalex.org/I144245601"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Tomokazu Ueki","raw_affiliation_strings":["Taisho Pharmaceutical Co. Ltd., 1-403 Yoshino-cho, Kita-ku, Saitama-shi, Saitama 331-9530, Japan"],"affiliations":[{"raw_affiliation_string":"Taisho Pharmaceutical Co. Ltd., 1-403 Yoshino-cho, Kita-ku, Saitama-shi, Saitama 331-9530, Japan","institution_ids":["https://openalex.org/I144245601"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014689092","display_name":"Koji Ogata","orcid":"https://orcid.org/0000-0001-9002-9621"},"institutions":[{"id":"https://openalex.org/I4210110163","display_name":"Nippon Soken (Japan)","ror":"https://ror.org/01yk36x23","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110163"]},{"id":"https://openalex.org/I4210110652","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Koji Ogata","raw_affiliation_strings":["RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan"],"affiliations":[{"raw_affiliation_string":"RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan","institution_ids":["https://openalex.org/I4210110163","https://openalex.org/I4210110652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5021356895","display_name":"Shigeho NODA","orcid":"https://orcid.org/0000-0002-1283-4227"},"institutions":[{"id":"https://openalex.org/I4210110652","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652"]},{"id":"https://openalex.org/I4210110163","display_name":"Nippon Soken (Japan)","ror":"https://ror.org/01yk36x23","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110163"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Shigeho Noda","raw_affiliation_strings":["RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan"],"affiliations":[{"raw_affiliation_string":"RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan","institution_ids":["https://openalex.org/I4210110163","https://openalex.org/I4210110652"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5091251386","display_name":"Ryutaro Himeno","orcid":"https://orcid.org/0000-0003-3378-6989"},"institutions":[{"id":"https://openalex.org/I4210110652","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98","country_code":"JP","type":"facility","lineage":["https://openalex.org/I4210110652"]},{"id":"https://openalex.org/I4210110163","display_name":"Nippon Soken (Japan)","ror":"https://ror.org/01yk36x23","country_code":"JP","type":"company","lineage":["https://openalex.org/I4210110163"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ryutaro Himeno","raw_affiliation_strings":["RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan"],"affiliations":[{"raw_affiliation_string":"RIKEN, 2-1 Hirosawa, Wako-shi, Saitama 351-0198, Japan","institution_ids":["https://openalex.org/I4210110163","https://openalex.org/I4210110652"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081907264","display_name":"Hiroshi Chuman","orcid":null},"institutions":[{"id":"https://openalex.org/I922474255","display_name":"Tokushima University","ror":"https://ror.org/044vy1d05","country_code":"JP","type":"education","lineage":["https://openalex.org/I922474255"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Hiroshi Chuman","raw_affiliation_strings":["Institute of Health\rBiosciences, University of Tokushima Graduate School, 1-78 Shomachi, Tokushima, Tokushima 770-8505, Japan","Institute of Health#R#Biosciences, University of Tokushima Graduate School, 1-78 Shomachi, Tokushima, Tokushima 770-8505, Japan"],"affiliations":[{"raw_affiliation_string":"Institute of Health\rBiosciences, University of Tokushima Graduate School, 1-78 Shomachi, Tokushima, Tokushima 770-8505, Japan","institution_ids":["https://openalex.org/I922474255"]},{"raw_affiliation_string":"Institute of Health#R#Biosciences, University of Tokushima Graduate School, 1-78 Shomachi, Tokushima, Tokushima 770-8505, Japan","institution_ids":["https://openalex.org/I922474255"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5100872176"],"corresponding_institution_ids":["https://openalex.org/I157960836"],"apc_list":null,"apc_paid":null,"fwci":1.3943,"has_fulltext":false,"cited_by_count":25,"citation_normalized_percentile":{"value":0.79919297,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"54","issue":"6","first_page":"1653","last_page":"1660"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9988999962806702,"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"}},"topics":[{"id":"https://openalex.org/T10521","display_name":"RNA and protein synthesis mechanisms","score":0.9988999962806702,"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"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9984999895095825,"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"}},{"id":"https://openalex.org/T10432","display_name":"DNA and Nucleic Acid Chemistry","score":0.9922000169754028,"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/chemistry","display_name":"Chemistry","score":0.6377828121185303},{"id":"https://openalex.org/keywords/gsk-3","display_name":"GSK-3","score":0.5892430543899536},{"id":"https://openalex.org/keywords/binding-energy","display_name":"Binding energy","score":0.4971056282520294},{"id":"https://openalex.org/keywords/glycogen-synthase","display_name":"Glycogen synthase","score":0.48784732818603516},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4613594710826874},{"id":"https://openalex.org/keywords/atp-synthase","display_name":"ATP synthase","score":0.4478342831134796},{"id":"https://openalex.org/keywords/thermodynamic-integration","display_name":"Thermodynamic integration","score":0.44506075978279114},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.43637973070144653},{"id":"https://openalex.org/keywords/enzyme","display_name":"Enzyme","score":0.3893120586872101},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.37385374307632446},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.3651040196418762},{"id":"https://openalex.org/keywords/kinase","display_name":"Kinase","score":0.34476780891418457},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.11534029245376587}],"concepts":[{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.6377828121185303},{"id":"https://openalex.org/C182996813","wikidata":"https://www.wikidata.org/wiki/Q910847","display_name":"GSK-3","level":3,"score":0.5892430543899536},{"id":"https://openalex.org/C93282013","wikidata":"https://www.wikidata.org/wiki/Q420754","display_name":"Binding energy","level":2,"score":0.4971056282520294},{"id":"https://openalex.org/C192118531","wikidata":"https://www.wikidata.org/wiki/Q86360001","display_name":"Glycogen synthase","level":3,"score":0.48784732818603516},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4613594710826874},{"id":"https://openalex.org/C112243037","wikidata":"https://www.wikidata.org/wiki/Q22327117","display_name":"ATP synthase","level":3,"score":0.4478342831134796},{"id":"https://openalex.org/C141780669","wikidata":"https://www.wikidata.org/wiki/Q7783161","display_name":"Thermodynamic integration","level":3,"score":0.44506075978279114},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.43637973070144653},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.3893120586872101},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.37385374307632446},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.3651040196418762},{"id":"https://openalex.org/C184235292","wikidata":"https://www.wikidata.org/wiki/Q421851","display_name":"Kinase","level":2,"score":0.34476780891418457},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.11534029245376587},{"id":"https://openalex.org/C185544564","wikidata":"https://www.wikidata.org/wiki/Q81197","display_name":"Nuclear physics","level":1,"score":0.0},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D007211","descriptor_name":"Indoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D038362","descriptor_name":"Glycogen Synthase Kinase 3","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047428","descriptor_name":"Protein Kinase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400719v","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400719v","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:24884406","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24884406","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":0.7799999713897705,"id":"https://metadata.un.org/sdg/7"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320335125","display_name":"RIKEN","ror":"https://ror.org/01sjwvz98"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":32,"referenced_works":["https://openalex.org/W1539372622","https://openalex.org/W1625910593","https://openalex.org/W1631216453","https://openalex.org/W1966078827","https://openalex.org/W1970690135","https://openalex.org/W1970973025","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1978046076","https://openalex.org/W1978330227","https://openalex.org/W1980989103","https://openalex.org/W1983045086","https://openalex.org/W1984021058","https://openalex.org/W1993756044","https://openalex.org/W2012092184","https://openalex.org/W2018804097","https://openalex.org/W2035266068","https://openalex.org/W2043260710","https://openalex.org/W2061072280","https://openalex.org/W2061079400","https://openalex.org/W2063620211","https://openalex.org/W2067174909","https://openalex.org/W2070915333","https://openalex.org/W2073714240","https://openalex.org/W2085839645","https://openalex.org/W2103913931","https://openalex.org/W2130479394","https://openalex.org/W2140151763","https://openalex.org/W2144288821","https://openalex.org/W2147993766","https://openalex.org/W2161182074","https://openalex.org/W2476452061"],"related_works":["https://openalex.org/W2327600894","https://openalex.org/W2385507499","https://openalex.org/W2500777475","https://openalex.org/W2349975776","https://openalex.org/W2089577471","https://openalex.org/W1997937533","https://openalex.org/W2366072566","https://openalex.org/W2318883589","https://openalex.org/W2100654518","https://openalex.org/W2019867611"],"abstract_inverted_index":{"Present":[0],"computational":[1],"lead":[2],"(drug)-optimization":[3],"is":[4,18],"lacking":[5],"in":[6],"thermodynamic":[7,80],"tactics.":[8],"To":[9],"examine":[10],"whether":[11],"calculation":[12,77],"of":[13,26,34,48,66,74,82],"binding":[14,24,32],"free-energy":[15],"change":[16],"(\u0394G)":[17],"effective":[19],"for":[20,89],"the":[21,30,63,79],"lead-optimization":[22],"process,":[23],"\u0394Gs":[25],"7-azaindole":[27,67,83],"derivatives":[28],"to":[29,71,94],"ATP":[31],"site":[33],"glycogen":[35],"synthase":[36],"kinase-3\u03b2":[37],"(GSK-3\u03b2)":[38],"were":[39],"calculated.":[40],"The":[41],"result":[42],"was":[43],"a":[44],"significant":[45],"correlation":[46],"coefficient":[47],"r":[49],"=":[50],"0.895":[51],"between":[52],"calculated":[53,60],"and":[54],"observed":[55],"\u0394Gs.":[56],"This":[57],"indicates":[58],"that":[59],"\u0394G":[61,76],"reflects":[62],"inhibitory":[64],"activities":[65],"derivatives.":[68],"In":[69],"addition":[70],"quantitative":[72],"estimation":[73],"activity,":[75],"characterizes":[78],"behavior":[81],"derivatives,":[84],"providing":[85],"also":[86],"useful":[87],"information":[88],"inhibitor":[90],"optimization":[91],"on":[92],"affinity":[93],"water":[95],"molecules.":[96]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":3},{"year":2018,"cited_by_count":6},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":4},{"year":2015,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
