{"id":"https://openalex.org/W59047701","doi":null,"title":"Molecular Matchmaking: A Computational Study of the Electrostatic Interaction Between Chronic Myeloid Leukemia Drugs and Bcr-Abl Oncoprotein","display_name":"Molecular Matchmaking: A Computational Study of the Electrostatic Interaction Between Chronic Myeloid Leukemia Drugs and Bcr-Abl Oncoprotein","publication_year":2013,"publication_date":"2013-01-01","ids":{"openalex":"https://openalex.org/W59047701","mag":"59047701"},"language":"en","primary_location":{"id":"pmh:oai:CiteSeerX.psu:10.1.1.839.7270","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.839.7270","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://repository.wellesley.edu/cgi/viewcontent.cgi?article%3D1125%26context%3Dthesiscollection","raw_type":"text"},"volume":null,"type":"article","is_traditional":true,"indexed_in":[],"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/A5067534714","display_name":"Lucy Liu","orcid":"https://orcid.org/0000-0002-7846-9373","observed_orcids":["https://orcid.org/0000-0002-7846-9373"]},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Lucy Liu","raw_affiliation_strings":[],"raw_orcid":"https://orcid.org/0000-0002-7846-9373","affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":0,"corresponding_author_ids":["https://openalex.org/A5067534714"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":0.1688,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.40498301,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":null,"issue":null,"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":0.9175000190734863,"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":0.9175000190734863,"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/T11215","display_name":"Chronic Myeloid Leukemia Treatments","score":0.0560000017285347,"subfield":{"id":"https://openalex.org/subfields/2720","display_name":"Hematology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10002","display_name":"Advanced Chemical Physics Studies","score":0.008299999870359898,"subfield":{"id":"https://openalex.org/subfields/3107","display_name":"Atomic and Molecular Physics, and Optics"},"field":{"id":"https://openalex.org/fields/31","display_name":"Physics and Astronomy"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/chronic-myeloid-leukemia","display_name":"chronic myeloid leukemia","score":0.9900000095367432},{"id":"https://openalex.org/keywords/bcr-abl-oncoprotein","display_name":"Bcr-Abl oncoprotein","score":0.9020000100135803},{"id":"https://openalex.org/keywords/t315i-mutation","display_name":"T315I mutation","score":0.921999990940094},{"id":"https://openalex.org/keywords/imatinib","display_name":"imatinib","score":0.7950000166893005},{"id":"https://openalex.org/keywords/nilotinib","display_name":"nilotinib","score":0.9580000042915344},{"id":"https://openalex.org/keywords/dasatinib","display_name":"dasatinib","score":1.0},{"id":"https://openalex.org/keywords/ponatinib","display_name":"ponatinib","score":0.9940000176429749},{"id":"https://openalex.org/keywords/abl-kinase-inhibitors","display_name":"ABL kinase inhibitors","score":0.7080000042915344},{"id":"https://openalex.org/keywords/electrostatic-interactions","display_name":"electrostatic interactions","score":0.7419999837875366},{"id":"https://openalex.org/keywords/component-analysis","display_name":"component analysis","score":0.8140000104904175},{"id":"https://openalex.org/keywords/drug-resistance","display_name":"drug resistance","score":0.546999990940094},{"id":"https://openalex.org/keywords/rational-drug-design","display_name":"rational drug design","score":0.8080000281333923},{"id":"https://openalex.org/keywords/molecular-recognition","display_name":"molecular recognition","score":0.492000013589859}],"concepts":[{"id":"https://openalex.org/C2778729363","wikidata":"https://www.wikidata.org/wiki/Q11688946","display_name":"Myeloid leukemia","level":2,"score":0.8524578809738159},{"id":"https://openalex.org/C502942594","wikidata":"https://www.wikidata.org/wiki/Q3421914","display_name":"Cancer research","level":1,"score":0.49103641510009766},{"id":"https://openalex.org/C125418893","wikidata":"https://www.wikidata.org/wiki/Q587961","display_name":"ABL","level":4,"score":0.47698909044265747},{"id":"https://openalex.org/C2778461978","wikidata":"https://www.wikidata.org/wiki/Q29496","display_name":"Leukemia","level":2,"score":0.47393709421157837},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4677937626838684},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3904955983161926},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3474523425102234},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2775961458683014},{"id":"https://openalex.org/C203014093","wikidata":"https://www.wikidata.org/wiki/Q101929","display_name":"Immunology","level":1,"score":0.27522292733192444},{"id":"https://openalex.org/C42362537","wikidata":"https://www.wikidata.org/wiki/Q87099740","display_name":"Tyrosine kinase","level":3,"score":0.2147660255432129},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.17264550924301147},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1249314546585083}],"mesh":[],"locations_count":3,"locations":[{"id":"pmh:oai:CiteSeerX.psu:10.1.1.839.7270","doi":null,"is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.839.7270","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://repository.wellesley.edu/cgi/viewcontent.cgi?article%3D1125%26context%3Dthesiscollection","raw_type":"text"},{"id":"pmh:oai:repository.wellesley.edu:thesiscollection-1125","doi":null,"is_oa":false,"landing_page_url":"https://repository.wellesley.edu/thesiscollection/164","pdf_url":null,"source":{"id":"https://openalex.org/S4377196571","display_name":"Wellesley College Digital RepositoryWellesley (Wellesley College)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I189731429","host_organization_name":"Wellesley College","host_organization_lineage":["https://openalex.org/I189731429"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Honors Thesis Collection","raw_type":"text"},{"id":"mag:59047701","doi":null,"is_oa":false,"landing_page_url":"https://repository.wellesley.edu/object/ir477","pdf_url":null,"source":null,"license":null,"license_id":null,"version":null,"is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.504800021648407,"display_name":"Good health and well-being","id":"https://metadata.un.org/sdg/3"}],"study_designs":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":33,"referenced_works":["https://openalex.org/W1507861755","https://openalex.org/W1965260090","https://openalex.org/W1968071128","https://openalex.org/W1971651191","https://openalex.org/W1974884195","https://openalex.org/W1976161355","https://openalex.org/W2002065727","https://openalex.org/W2012238745","https://openalex.org/W2012828386","https://openalex.org/W2015838019","https://openalex.org/W2029667189","https://openalex.org/W2032222348","https://openalex.org/W2042112674","https://openalex.org/W2057718276","https://openalex.org/W2075369230","https://openalex.org/W2083028331","https://openalex.org/W2092075420","https://openalex.org/W2092606584","https://openalex.org/W2102376488","https://openalex.org/W2105175831","https://openalex.org/W2124196948","https://openalex.org/W2131067167","https://openalex.org/W2131174104","https://openalex.org/W2137601120","https://openalex.org/W2143939343","https://openalex.org/W2151843249","https://openalex.org/W2153787194","https://openalex.org/W2154869145","https://openalex.org/W2162166182","https://openalex.org/W2171787690","https://openalex.org/W2177655263","https://openalex.org/W2263837564","https://openalex.org/W3044574244"],"related_works":["https://openalex.org/W3195796752","https://openalex.org/W2115468616","https://openalex.org/W2410264701","https://openalex.org/W2097732752","https://openalex.org/W2796301750","https://openalex.org/W4405072232","https://openalex.org/W2266796555","https://openalex.org/W2322063723","https://openalex.org/W4415763035","https://openalex.org/W4224859704"],"abstract_inverted_index":{"In":[0],"this":[1,162],"project,":[2],"we":[3,40,129,178,199,206],"systematically":[4,41],"use":[5],"several":[6],"computational":[7],"techniques":[8],"such":[9],"as":[10],"charge":[11,163],"optimization":[12],"and":[13,20,33,56,67,79,111,127,155,219,228],"component":[14,176],"analysis":[15,45],"to":[16,51,89,106,124,135,141,147,157,171,190],"study":[17,142],"molecular":[18],"recognition":[19],"binding":[21,104,120,217],"in":[22,102],"the":[23,37,53,87,118,125,133,136,148,158,166,172,191,212],"chronic":[24],"myeloid":[25],"leukemia":[26],"(CML)":[27],"drug":[28,145,184,226,230],"systems.":[29],"Using":[30,175],"CML":[31,48,204],"drugs":[32,49,64,77,96,123,134],"their":[34],"biological":[35],"target,":[36],"Bcr-Abl":[38],"oncoprotein,":[39],"conduct":[42],"a":[43,73,99],"comparative":[44],"on":[46],"five":[47],"bound":[50],"both":[52],"wild-type":[54],"(WT)":[55],"T315I":[57],"mutant":[58,159],"Abl":[59,137],"kinase.":[60],"While":[61],"early":[62,94],"generation":[63,95],"(imatinib,":[65],"nilotinib,":[66],"dasatinib)":[68],"interact":[69],"with":[70,83,165],"Thr315":[71,84],"via":[72],"hydrogen":[74],"bond,":[75],"novel":[76],"ponatinib":[78,156],"PPY-A":[80,154],"bypass":[81],"interacting":[82],"altogether.":[85],"With":[86],"mutation":[88],"Ile":[90],"at":[91],"position":[92],"315,":[93],"may":[97],"experience":[98],"significant":[100],"loss":[101,107],"favorable":[103],"due":[105],"of":[108,113,121,132,182,195,215],"electrostatic":[109,192,216],"interaction":[110,218],"introduction":[112],"steric":[114],"hindrance.":[115],"To":[116],"investigate":[117],"differential":[119],"these":[122],"WT":[126],"mutant,":[128],"optimize":[130,153],"each":[131,144,183],"kinase,":[138],"allowing":[139],"us":[140],"how":[143],"binds":[146],"native":[149,173],"form.":[150,174],"We":[151],"also":[152],"T315I,":[160],"comparing":[161],"distribution":[164],"one":[167],"generated":[168],"from":[169],"optimizing":[170],"analysis,":[177],"identify":[179],"chemical":[180],"moieties":[181],"that":[185,201],"contribute":[186],"favorably":[187],"or":[188],"unfavorably":[189],"free":[193],"energy":[194],"binding.":[196],"Taken":[197],"together,":[198],"hope":[200],"by":[202],"studying":[203],"drugs,":[205],"will":[207],"gain":[208],"some":[209],"insight":[210],"into":[211],"larger":[213],"picture":[214],"potentially":[220],"provide":[221],"future":[222],"direction":[223],"for":[224],"rational":[225],"design":[227],"battling":[229],"resistance.":[231]},"counts_by_year":[{"year":2016,"cited_by_count":1}],"updated_date":"2026-08-26T07:47:46.906454","created_date":"2016-06-24T00:00:00"}