{"id":"https://openalex.org/W2093287110","doi":"https://doi.org/10.1021/ci5006367","title":"CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method","display_name":"CoRILISA: A Local Similarity Based Receptor Dependent QSAR Method","publication_year":2014,"publication_date":"2014-12-23","ids":{"openalex":"https://openalex.org/W2093287110","doi":"https://doi.org/10.1021/ci5006367","mag":"2093287110","pmid":"https://pubmed.ncbi.nlm.nih.gov/25535645"},"language":"en","primary_location":{"id":"doi:10.1021/ci5006367","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci5006367","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/A5062524958","display_name":"Vijay M. Khedkar","orcid":"https://orcid.org/0000-0001-9982-7785"},"institutions":[{"id":"https://openalex.org/I4210111665","display_name":"Bombay College of Pharmacy","ror":"https://ror.org/0219k5g76","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210111665"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Vijay M. Khedkar","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400098, India","Department of Pharmaceutical Chemistry, Bombay College of Pharmacy , Kalina, Santacruz (E), Mumbai 400098, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400098, India","institution_ids":["https://openalex.org/I4210111665"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Bombay College of Pharmacy , Kalina, Santacruz (E), Mumbai 400098, India","institution_ids":["https://openalex.org/I4210111665"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5023469457","display_name":"Evans C. Coutinho","orcid":"https://orcid.org/0000-0002-9807-7676"},"institutions":[{"id":"https://openalex.org/I4210111665","display_name":"Bombay College of Pharmacy","ror":"https://ror.org/0219k5g76","country_code":"IN","type":"education","lineage":["https://openalex.org/I4210111665"]}],"countries":["IN"],"is_corresponding":true,"raw_author_name":"Evans C. Coutinho","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400098, India","Department of Pharmaceutical Chemistry, Bombay College of Pharmacy , Kalina, Santacruz (E), Mumbai 400098, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Bombay College of Pharmacy, Kalina, Santacruz (E), Mumbai 400098, India","institution_ids":["https://openalex.org/I4210111665"]},{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, Bombay College of Pharmacy , Kalina, Santacruz (E), Mumbai 400098, India","institution_ids":["https://openalex.org/I4210111665"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5023469457"],"corresponding_institution_ids":["https://openalex.org/I4210111665"],"apc_list":null,"apc_paid":null,"fwci":0.3672,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.6547753,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"55","issue":"1","first_page":"194","last_page":"205"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":1.0,"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":1.0,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.994700014591217,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9811999797821045,"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/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7612730264663696},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.689741313457489},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5668228268623352},{"id":"https://openalex.org/keywords/structural-similarity","display_name":"Structural similarity","score":0.535222053527832},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4860280156135559},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4525564908981323},{"id":"https://openalex.org/keywords/molecular-descriptor","display_name":"Molecular descriptor","score":0.446153461933136},{"id":"https://openalex.org/keywords/chemical-similarity","display_name":"Chemical similarity","score":0.4197719693183899},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.41219693422317505},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4082719087600708},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2978671193122864},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.2451534867286682},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.20897626876831055},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.15350404381752014}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7612730264663696},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.689741313457489},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5668228268623352},{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.535222053527832},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4860280156135559},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4525564908981323},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.446153461933136},{"id":"https://openalex.org/C24259465","wikidata":"https://www.wikidata.org/wiki/Q2272153","display_name":"Chemical similarity","level":3,"score":0.4197719693183899},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.41219693422317505},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4082719087600708},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2978671193122864},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.2451534867286682},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.20897626876831055},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15350404381752014},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"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":"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":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","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":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D016333","descriptor_name":"HIV Protease","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D017320","descriptor_name":"HIV Protease Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019277","descriptor_name":"Entropy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D024981","descriptor_name":"Glycogen Phosphorylase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051357","descriptor_name":"Cyclin-Dependent Kinase 2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci5006367","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci5006367","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:25535645","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/25535645","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":[{"id":"https://metadata.un.org/sdg/3","score":0.7900000214576721,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W68649076","https://openalex.org/W89537147","https://openalex.org/W1516459493","https://openalex.org/W1538011504","https://openalex.org/W1605923270","https://openalex.org/W1887505003","https://openalex.org/W1976396917","https://openalex.org/W1978763597","https://openalex.org/W1983986386","https://openalex.org/W1985588649","https://openalex.org/W1991521215","https://openalex.org/W2005591679","https://openalex.org/W2007646468","https://openalex.org/W2009423060","https://openalex.org/W2012132740","https://openalex.org/W2013561300","https://openalex.org/W2019980219","https://openalex.org/W2023782921","https://openalex.org/W2033593318","https://openalex.org/W2036913822","https://openalex.org/W2041189078","https://openalex.org/W2042007894","https://openalex.org/W2043668344","https://openalex.org/W2051381895","https://openalex.org/W2054763351","https://openalex.org/W2068337719","https://openalex.org/W2076368829","https://openalex.org/W2081676270","https://openalex.org/W2086833148","https://openalex.org/W2087943008","https://openalex.org/W2129477331","https://openalex.org/W2130479394","https://openalex.org/W2146246786","https://openalex.org/W2148950790","https://openalex.org/W2158024647"],"related_works":["https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195","https://openalex.org/W4379468083","https://openalex.org/W2155827364"],"abstract_inverted_index":{"Molecular":[0],"similarity":[1,29,57,75,112,145],"methods":[2],"have":[3],"played":[4],"a":[5,31,66,72,109,122,244],"crucial":[6],"role":[7],"in":[8,207,236,247],"the":[9,19,23,39,46,51,62,85,89,97,125,140,151,182,188,210,213,221,229,234,237,240,248],"success":[10],"of":[11,21,48,55,65,99,124,136,144,181,209,239],"structure-based":[12],"and":[13,77,91,104,142,159,172,192,232],"computer-assisted":[14],"drug":[15,250],"design.":[16],"However,":[17],"with":[18,50,193,225],"exception":[20],"CoMSIA,":[22],"current":[24],"approaches":[25],"for":[26,45,139,212,253],"estimating":[27],"molecular":[28,42,56,74,111],"yield":[30],"global":[32],"picture":[33],"thereby":[34],"providing":[35],"limited":[36],"information":[37],"about":[38],"local":[40,110],"spatial":[41],"features":[43],"responsible":[44],"variation":[47,235],"activity":[49,86,238,255],"3D":[52],"structure.":[53],"Application":[54],"measures,":[58],"each":[59],"related":[60],"to":[61,82,202,219],"functional":[63],"\"pieces\"":[64],"ligand-receptor":[67],"complex,":[68],"is":[69,121,217,243],"advantageous":[70],"over":[71],"composite":[73],"alone":[76],"will":[78],"provide":[79],"more":[80],"insights":[81],"rationally":[83],"interpret":[84],"based":[87,113],"on":[88,96,131,156],"receptor":[90,114,137],"ligand":[92,254],"structural":[93],"features.":[94],"Building":[95],"ideas":[98],"our":[100],"previously":[101],"published":[102,195],"methodologies-CoRIA":[103],"LISA,":[105],"we":[106],"present":[107],"here":[108],"dependent":[115,174],"QSAR":[116],"method":[117,129],"termed":[118],"CoRILISA":[119,152,183,198,216],"which":[120],"hybrid":[123],"two":[126],"approaches.":[127,196],"The":[128,179,197],"improves":[130],"previous":[132],"techniques":[133],"by":[134],"inclusion":[135],"attributes":[138],"calculation":[141],"comparison":[143],"between":[146],"molecules.":[147,241],"For":[148],"validation":[149],"studies,":[150],"methodology":[153],"was":[154],"applied":[155],"three":[157],"large":[158],"diverse":[160],"data":[161],"sets-glycogen":[162],"phosphorylase":[163],"b":[164],"(GPb),":[165],"human":[166],"immunodeficiency":[167],"virus-1":[168],"protease":[169],"(HIV":[170],"PR),":[171],"cyclin":[173],"kinase":[175],"2":[176],"(CDK2)":[177],"inhibitors.":[178],"statistics":[180],"models":[184,199],"were":[185,200],"benchmarked":[186],"against":[187],"standard":[189],"CoRIA":[190],"approach":[191,252],"other":[194],"found":[201],"be":[203],"significantly":[204],"better,":[205],"especially":[206],"terms":[208],"predictivity":[211],"test":[214],"set.":[215],"able":[218],"identify":[220],"thermodynamic":[222],"properties":[223],"associated":[224],"residues":[226],"that":[227],"define":[228],"active":[230],"site":[231],"modulate":[233],"It":[242],"useful":[245],"tool":[246],"fragment-based":[249],"discovery":[251],"prediction.":[256]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":1},{"year":2022,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2017,"cited_by_count":1}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}