{"id":"https://openalex.org/W2905720145","doi":"https://doi.org/10.1021/acs.jcim.8b00765","title":"Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway","display_name":"Energetic Fingerprinting of Ligand Binding to Paralogous Proteins: The Case of the Apoptotic Pathway","publication_year":2018,"publication_date":"2018-12-24","ids":{"openalex":"https://openalex.org/W2905720145","doi":"https://doi.org/10.1021/acs.jcim.8b00765","mag":"2905720145","pmid":"https://pubmed.ncbi.nlm.nih.gov/30582811"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.8b00765","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00765","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":true,"oa_status":"green","oa_url":"https://research.manchester.ac.uk/en/publications/dbab909a-e348-4557-bae8-5f00732eed1d","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5075289984","display_name":"Stefan Ivanov","orcid":"https://orcid.org/0000-0002-6949-2328"},"institutions":[{"id":"https://openalex.org/I115228651","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09","country_code":"SG","type":"government","lineage":["https://openalex.org/I115228651"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]},{"id":"https://openalex.org/I4210148498","display_name":"Bioinformatics Institute","ror":"https://ror.org/044w3nw43","country_code":"SG","type":"facility","lineage":["https://openalex.org/I115228651","https://openalex.org/I2801752549","https://openalex.org/I4210148498"]}],"countries":["GB","SG"],"is_corresponding":false,"raw_author_name":"Stefan M. Ivanov","raw_affiliation_strings":["Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore","Manchester Institute of Biotechnology, School of Chemistry, The University of Manchester, 131 Princess Street, Manchester M1\u00a07DN, U.K"],"raw_orcid":"https://orcid.org/0000-0002-6949-2328","affiliations":[{"raw_affiliation_string":"Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore","institution_ids":["https://openalex.org/I115228651","https://openalex.org/I4210148498"]},{"raw_affiliation_string":"Manchester Institute of Biotechnology, School of Chemistry, The University of Manchester, 131 Princess Street, Manchester M1\u00a07DN, U.K","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067509815","display_name":"Roland G. Huber","orcid":"https://orcid.org/0000-0001-5093-5988"},"institutions":[{"id":"https://openalex.org/I115228651","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09","country_code":"SG","type":"government","lineage":["https://openalex.org/I115228651"]},{"id":"https://openalex.org/I4210148498","display_name":"Bioinformatics Institute","ror":"https://ror.org/044w3nw43","country_code":"SG","type":"facility","lineage":["https://openalex.org/I115228651","https://openalex.org/I2801752549","https://openalex.org/I4210148498"]}],"countries":["SG"],"is_corresponding":false,"raw_author_name":"Roland G. Huber","raw_affiliation_strings":["Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore"],"raw_orcid":"https://orcid.org/0000-0001-5093-5988","affiliations":[{"raw_affiliation_string":"Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore","institution_ids":["https://openalex.org/I115228651","https://openalex.org/I4210148498"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5019650412","display_name":"Irfan Alibay","orcid":"https://orcid.org/0000-0001-5787-9130"},"institutions":[{"id":"https://openalex.org/I2799725268","display_name":"Manchester Academic Health Science Centre","ror":"https://ror.org/04rrkhs81","country_code":"GB","type":"healthcare","lineage":["https://openalex.org/I2799725268"]},{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Irfan Alibay","raw_affiliation_strings":["Division of Pharmacy and Optometry, School of Health Sciences, The University of Manchester, Oxford Road, Manchester M13\u00a09PT, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Division of Pharmacy and Optometry, School of Health Sciences, The University of Manchester, Oxford Road, Manchester M13\u00a09PT, U.K","institution_ids":["https://openalex.org/I28407311","https://openalex.org/I2799725268"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012922833","display_name":"Jim Warwicker","orcid":"https://orcid.org/0000-0002-1302-0815"},"institutions":[{"id":"https://openalex.org/I28407311","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27","country_code":"GB","type":"education","lineage":["https://openalex.org/I28407311"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Jim Warwicker","raw_affiliation_strings":["Manchester Institute of Biotechnology, School of Chemistry, The University of Manchester, 131 Princess Street, Manchester M1\u00a07DN, U.K"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Manchester Institute of Biotechnology, School of Chemistry, The University of Manchester, 131 Princess Street, Manchester M1\u00a07DN, U.K","institution_ids":["https://openalex.org/I28407311"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001674990","display_name":"Peter J. Bond","orcid":null},"institutions":[{"id":"https://openalex.org/I115228651","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09","country_code":"SG","type":"government","lineage":["https://openalex.org/I115228651"]},{"id":"https://openalex.org/I165932596","display_name":"National University of Singapore","ror":"https://ror.org/01tgyzw49","country_code":"SG","type":"education","lineage":["https://openalex.org/I165932596"]},{"id":"https://openalex.org/I4210118524","display_name":"Universit\u00e9 Bourgogne Franche-Comt\u00e9","ror":"https://ror.org/02dn7x778","country_code":"FR","type":"education","lineage":["https://openalex.org/I4210118524"]},{"id":"https://openalex.org/I4210148498","display_name":"Bioinformatics Institute","ror":"https://ror.org/044w3nw43","country_code":"SG","type":"facility","lineage":["https://openalex.org/I115228651","https://openalex.org/I2801752549","https://openalex.org/I4210148498"]}],"countries":["FR","SG"],"is_corresponding":true,"raw_author_name":"Peter J. Bond","raw_affiliation_strings":["Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore","Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543, Singapore"],"raw_orcid":"https://orcid.org/0000-0003-2900-098X","affiliations":[{"raw_affiliation_string":"Bioinformatics Institute, Agency for Science, Technology and Research (A*STAR), Matrix 07-01, 30 Biopolis Street, Singapore 138671, Singapore","institution_ids":["https://openalex.org/I115228651","https://openalex.org/I4210148498"]},{"raw_affiliation_string":"Department of Biological Sciences, National University of Singapore, 14 Science Drive 4, Singapore 117543, Singapore","institution_ids":["https://openalex.org/I165932596","https://openalex.org/I4210118524"]}]}],"institutions":[],"countries_distinct_count":3,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5001674990"],"corresponding_institution_ids":["https://openalex.org/I115228651","https://openalex.org/I165932596","https://openalex.org/I4210118524","https://openalex.org/I4210148498"],"apc_list":null,"apc_paid":null,"fwci":0.3723,"has_fulltext":true,"cited_by_count":9,"citation_normalized_percentile":{"value":0.61876726,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"59","issue":"1","first_page":"245","last_page":"261"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9965000152587891,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.9965000152587891,"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/T10211","display_name":"Computational Drug Discovery Methods","score":0.9945999979972839,"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/T10077","display_name":"Neuroscience and Neuropharmacology Research","score":0.9922999739646912,"subfield":{"id":"https://openalex.org/subfields/2804","display_name":"Cellular and Molecular Neuroscience"},"field":{"id":"https://openalex.org/fields/28","display_name":"Neuroscience"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/apoptosis","display_name":"Apoptosis","score":0.5728161334991455},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.48520758748054504},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4793970584869385},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.46464797854423523},{"id":"https://openalex.org/keywords/plasma-protein-binding","display_name":"Plasma protein binding","score":0.42313069105148315},{"id":"https://openalex.org/keywords/cell-biology","display_name":"Cell biology","score":0.402707040309906},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.3494659662246704},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.25101321935653687},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.15026217699050903}],"concepts":[{"id":"https://openalex.org/C190283241","wikidata":"https://www.wikidata.org/wiki/Q14599311","display_name":"Apoptosis","level":2,"score":0.5728161334991455},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.48520758748054504},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4793970584869385},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.46464797854423523},{"id":"https://openalex.org/C51639874","wikidata":"https://www.wikidata.org/wiki/Q167149","display_name":"Plasma protein binding","level":2,"score":0.42313069105148315},{"id":"https://openalex.org/C95444343","wikidata":"https://www.wikidata.org/wiki/Q7141","display_name":"Cell biology","level":1,"score":0.402707040309906},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.3494659662246704},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.25101321935653687},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.15026217699050903}],"mesh":[{"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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","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":"D017209","descriptor_name":"Apoptosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017209","descriptor_name":"Apoptosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D017209","descriptor_name":"Apoptosis","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019253","descriptor_name":"Proto-Oncogene Proteins c-bcl-2","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","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":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D051020","descriptor_name":"bcl-X Protein","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1021/acs.jcim.8b00765","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.8b00765","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:30582811","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/30582811","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},{"id":"pmh:oai:pure.atira.dk:openaire/dbab909a-e348-4557-bae8-5f00732eed1d","is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/dbab909a-e348-4557-bae8-5f00732eed1d","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Ivanov, S M, Huber, R G, Alibay, I, Warwicker, J & Bond, P J 2019, 'Energetic Fingerprinting of Ligand Binding to Paralogous Proteins : The Case of the Apoptotic Pathway', Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.8b00765","raw_type":"info:eu-repo/semantics/publishedVersion"},{"id":"pmh:oai:pure.atira.dk:publications/dbab909a-e348-4557-bae8-5f00732eed1d","is_oa":false,"landing_page_url":"https://www.research.manchester.ac.uk/portal/en/publications/energetic-fingerprinting-of-ligand-binding-to-paralogous-proteins(dbab909a-e348-4557-bae8-5f00732eed1d).html","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":""}],"best_oa_location":{"id":"pmh:oai:pure.atira.dk:openaire/dbab909a-e348-4557-bae8-5f00732eed1d","is_oa":true,"landing_page_url":"https://research.manchester.ac.uk/en/publications/dbab909a-e348-4557-bae8-5f00732eed1d","pdf_url":null,"source":{"id":"https://openalex.org/S4306400662","display_name":"Research Explorer (The University of Manchester)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I28407311","host_organization_name":"University of Manchester","host_organization_lineage":["https://openalex.org/I28407311"],"host_organization_lineage_names":[],"type":"repository"},"license":"other-oa","license_id":"https://openalex.org/licenses/other-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Ivanov, S M, Huber, R G, Alibay, I, Warwicker, J & Bond, P J 2019, 'Energetic Fingerprinting of Ligand Binding to Paralogous Proteins : The Case of the Apoptotic Pathway', Journal of Chemical Information and Modeling. https://doi.org/10.1021/acs.jcim.8b00765","raw_type":"info:eu-repo/semantics/publishedVersion"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.6600000262260437,"display_name":"Affordable and clean energy"}],"awards":[{"id":"https://openalex.org/G3063934243","display_name":null,"funder_award_id":"EP/K000225","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G5010676993","display_name":null,"funder_award_id":"K000225","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7133998767","display_name":null,"funder_award_id":"EP/K000225/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"},{"id":"https://openalex.org/G7274221867","display_name":"E-Infrastructure Interconnectivity EPSRC - Chris Taylor","funder_award_id":"EP/K000225/1","funder_id":"https://openalex.org/F4320334627","funder_display_name":"Engineering and Physical Sciences Research Council"}],"funders":[{"id":"https://openalex.org/F4320320291","display_name":"University of Manchester","ror":"https://ror.org/027m9bs27"},{"id":"https://openalex.org/F4320320696","display_name":"Agency for Science, Technology and Research","ror":"https://ror.org/036wvzt09"},{"id":"https://openalex.org/F4320334627","display_name":"Engineering and Physical Sciences Research Council","ror":"https://ror.org/0439y7842"},{"id":"https://openalex.org/F4320337320","display_name":"Graduiertenakademie, Technische Universit\u00e4t Dresden","ror":null}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":122,"referenced_works":["https://openalex.org/W1541765387","https://openalex.org/W1567204155","https://openalex.org/W1964245683","https://openalex.org/W1965762864","https://openalex.org/W1966460053","https://openalex.org/W1967052111","https://openalex.org/W1967619433","https://openalex.org/W1969873373","https://openalex.org/W1970329726","https://openalex.org/W1970651334","https://openalex.org/W1971133359","https://openalex.org/W1975753425","https://openalex.org/W1976499671","https://openalex.org/W1978393297","https://openalex.org/W1979893017","https://openalex.org/W1986688691","https://openalex.org/W1988502210","https://openalex.org/W1991213319","https://openalex.org/W1992607840","https://openalex.org/W1992806448","https://openalex.org/W1992921903","https://openalex.org/W1994156064","https://openalex.org/W1997508042","https://openalex.org/W1997612995","https://openalex.org/W1998222399","https://openalex.org/W1999189021","https://openalex.org/W2003433596","https://openalex.org/W2004343513","https://openalex.org/W2007041583","https://openalex.org/W2007584318","https://openalex.org/W2008517160","https://openalex.org/W2013308479","https://openalex.org/W2013447786","https://openalex.org/W2013914251","https://openalex.org/W2014060139","https://openalex.org/W2014607535","https://openalex.org/W2028312807","https://openalex.org/W2029672867","https://openalex.org/W2031989833","https://openalex.org/W2032817710","https://openalex.org/W2033495141","https://openalex.org/W2034946707","https://openalex.org/W2035266068","https://openalex.org/W2036198404","https://openalex.org/W2038365928","https://openalex.org/W2038683465","https://openalex.org/W2040307283","https://openalex.org/W2043383571","https://openalex.org/W2043429268","https://openalex.org/W2048524630","https://openalex.org/W2049172807","https://openalex.org/W2051987035","https://openalex.org/W2053735238","https://openalex.org/W2053805019","https://openalex.org/W2054716083","https://openalex.org/W2063206968","https://openalex.org/W2065854198","https://openalex.org/W2066273100","https://openalex.org/W2066426957","https://openalex.org/W2067174909","https://openalex.org/W2067930341","https://openalex.org/W2069528360","https://openalex.org/W2070072705","https://openalex.org/W2070517058","https://openalex.org/W2071535939","https://openalex.org/W2072683434","https://openalex.org/W2073239885","https://openalex.org/W2076018148","https://openalex.org/W2076308231","https://openalex.org/W2076459491","https://openalex.org/W2077416963","https://openalex.org/W2080903411","https://openalex.org/W2082692915","https://openalex.org/W2085419794","https://openalex.org/W2086540681","https://openalex.org/W2087712014","https://openalex.org/W2087713453","https://openalex.org/W2088542750","https://openalex.org/W2090467197","https://openalex.org/W2093755925","https://openalex.org/W2104630281","https://openalex.org/W2105594055","https://openalex.org/W2110525250","https://openalex.org/W2112415299","https://openalex.org/W2115788253","https://openalex.org/W2117620409","https://openalex.org/W2118233996","https://openalex.org/W2119316461","https://openalex.org/W2119723273","https://openalex.org/W2121400889","https://openalex.org/W2122411214","https://openalex.org/W2126709547","https://openalex.org/W2128494768","https://openalex.org/W2129477331","https://openalex.org/W2134473756","https://openalex.org/W2134527631","https://openalex.org/W2140841928","https://openalex.org/W2140959043","https://openalex.org/W2147993766","https://openalex.org/W2151255437","https://openalex.org/W2154516306","https://openalex.org/W2154670681","https://openalex.org/W2158467294","https://openalex.org/W2159367911","https://openalex.org/W2164510411","https://openalex.org/W2171830166","https://openalex.org/W2172242534","https://openalex.org/W2200017991","https://openalex.org/W2222589778","https://openalex.org/W2264925244","https://openalex.org/W2302652657","https://openalex.org/W2317805488","https://openalex.org/W2321484219","https://openalex.org/W2332072234","https://openalex.org/W2332712348","https://openalex.org/W2413787459","https://openalex.org/W2533899942","https://openalex.org/W2560915683","https://openalex.org/W2587458263","https://openalex.org/W2610740470","https://openalex.org/W2763534951","https://openalex.org/W4233447374"],"related_works":["https://openalex.org/W3148810057","https://openalex.org/W2755853517","https://openalex.org/W2380755462","https://openalex.org/W3152233030","https://openalex.org/W2471519923","https://openalex.org/W3150682115","https://openalex.org/W1565061379","https://openalex.org/W2376402795","https://openalex.org/W2014198377","https://openalex.org/W3146516931"],"abstract_inverted_index":{"Networks":[0],"of":[1,27,50,53,68,79,94,128,139,149,173,207,217],"biological":[2],"molecules":[3],"are":[4],"key":[5],"to":[6,16,25,38,64,107,137,157,188,199],"cellular":[7],"function,":[8],"governing":[9],"processes":[10,22],"ranging":[11],"from":[12,33],"signal":[13],"cascade":[14],"propagation":[15],"metabolic":[17],"pathway":[18],"regulation.":[19],"Genetic":[20],"duplication":[21],"give":[23],"rise":[24],"sets":[26],"regulatory":[28,95],"proteins":[29,61],"that":[30,165,184],"have":[31],"evolved":[32],"a":[34,75,109],"common":[35],"ancestor,":[36],"leading":[37],"interactomes":[39],"whose":[40],"dysregulation":[41],"is":[42,62],"often":[43],"associated":[44],"with":[45],"disease.":[46],"A":[47],"better":[48],"understanding":[49],"the":[51,65,87,158,201,205,215],"determinants":[52],"specificity":[54,119],"at":[55],"interfaces":[56],"shared":[57],"by":[58,98],"functionally":[59],"related":[60],"crucial":[63],"rational":[66],"design":[67,220],"novel":[69],"pharmacotherapeutic":[70],"agents.":[71],"To":[72],"this":[73],"end,":[74],"comprehensive":[76],"data":[77],"set":[78],"drug":[80,219],"and":[81,89,126,135,152,160],"drug-like":[82],"binders":[83,155],"was":[84],"assembled":[85],"for":[86,120],"Bcl-xL":[88,159],"Bcl-2":[90,161],"antiapoptotic":[91],"proteins-archetypal":[92],"examples":[93],"systems":[96],"governed":[97],"evolutionarily":[99],"conserved":[100],"protein-protein":[101],"interactions.":[102],"These":[103],"were":[104,132],"first":[105],"used":[106,198],"derive":[108],"two-dimensional":[110],"quantitative":[111],"structure-activity":[112,211],"relationship":[113],"(2D":[114],"QSAR)":[115],"model,":[116],"predicting":[117],"ligand":[118],"these":[121],"homologous":[122],"proteins.":[123,162],"The":[124],"strengths":[125],"weaknesses":[127],"high-throughput":[129],"2D":[130],"QSAR":[131,178],"then":[133],"compared":[134],"contrasted":[136],"those":[138],"theoretically":[140],"rigorous":[141],"thermodynamic":[142],"integration":[143],"calculations":[144,168],"performed":[145],"on":[146],"14":[147],"complexes":[148],"Bcl-xL-specific,":[150],"Bcl-2-specific,":[151],"potent":[153],"dual":[154],"bound":[156],"We":[163],"demonstrate":[164],"free":[166],"energy":[167,194],"provide":[169],"an":[170],"added":[171],"layer":[172],"essential":[174],"information,":[175],"which":[176],"traditional":[177],"cannot":[179],"capture.":[180],"Moreover,":[181],"we":[182],"show":[183],"protein":[185],"energetic":[186],"responses":[187],"different":[189],"ligands,":[190],"expressed":[191],"as":[192],"per-residue":[193],"values,":[195],"can":[196],"be":[197],"fingerprint":[200],"protein-ligand":[202],"interaction,":[203],"extending":[204],"framework":[206],"four-dimensional":[208],"molecular":[209],"dynamics/quantitative":[210],"relationships":[212],"(4D-MD/QSAR)":[213],"toward":[214],"facilitation":[216],"future":[218],"strategies.":[221]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":1},{"year":2024,"cited_by_count":3},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
