{"id":"https://openalex.org/W4362507064","doi":"https://doi.org/10.1021/acs.jcim.3c00122","title":"Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors","display_name":"Leveraging Advanced In Silico Techniques in Early Drug Discovery: A Study of Potent Small-Molecule YAP-TEAD PPI Disruptors","publication_year":2023,"publication_date":"2023-04-03","ids":{"openalex":"https://openalex.org/W4362507064","doi":"https://doi.org/10.1021/acs.jcim.3c00122","pmid":"https://pubmed.ncbi.nlm.nih.gov/37010474"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.3c00122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00122","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/A5065514882","display_name":"Ernest Awoonor\u2010Williams","orcid":"https://orcid.org/0000-0002-9127-8539"},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"Ernest Awoonor-Williams","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0002-9127-8539","affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5069597157","display_name":"Callum J. Dickson","orcid":"https://orcid.org/0000-0003-4013-6394"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Callum J. Dickson","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0003-4013-6394","affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027947663","display_name":"Pascal Furet","orcid":"https://orcid.org/0000-0002-4959-8854"},"institutions":[{"id":"https://openalex.org/I1283582996","display_name":"Novartis (Switzerland)","ror":"https://ror.org/02f9zrr09","country_code":"CH","type":"company","lineage":["https://openalex.org/I1283582996"]},{"id":"https://openalex.org/I4400600974","display_name":"Novartis Institutes for BioMedical Research","ror":"https://ror.org/053gv2m95","country_code":null,"type":"funder","lineage":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}],"countries":["CH"],"is_corresponding":false,"raw_author_name":"Pascal Furet","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, CH-4002 Basel, Switzerland","institution_ids":["https://openalex.org/I1283582996","https://openalex.org/I4400600974"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053977995","display_name":"Andrei A. Golosov","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Andrei A. Golosov","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States","institution_ids":[]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069016592","display_name":"Viktor Horn\u0306\u00e1k","orcid":"https://orcid.org/0000-0002-2344-9586"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Viktor Hornak","raw_affiliation_strings":["Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States"],"raw_orcid":"https://orcid.org/0000-0002-2344-9586","affiliations":[{"raw_affiliation_string":"Novartis Institutes for BioMedical Research, 181 Massachusetts Avenue, Cambridge, Massachusetts 02139, United States","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5065514882"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":2.7605,"has_fulltext":false,"cited_by_count":15,"citation_normalized_percentile":{"value":0.89904564,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"63","issue":"8","first_page":"2520","last_page":"2531"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12065","display_name":"Hippo pathway signaling and YAP/TAZ","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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/T12065","display_name":"Hippo pathway signaling and YAP/TAZ","score":0.9980000257492065,"subfield":{"id":"https://openalex.org/subfields/1307","display_name":"Cell 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":0.953000009059906,"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/pharmacophore","display_name":"Pharmacophore","score":0.938584566116333},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.7541424036026001},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.7355366349220276},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.7030999064445496},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.6977254152297974},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.6852243542671204},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.645982027053833},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.5134345293045044},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.5022842884063721},{"id":"https://openalex.org/keywords/protein\u2013protein-interaction","display_name":"Protein\u2013protein interaction","score":0.488431841135025},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.47495436668395996},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4497624337673187},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4155995845794678},{"id":"https://openalex.org/keywords/structural-bioinformatics","display_name":"Structural bioinformatics","score":0.41544440388679504},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.41036903858184814},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.31288912892341614},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.2722212076187134},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.2505619525909424},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1997593343257904},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.15380805730819702},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.12557968497276306},{"id":"https://openalex.org/keywords/gene","display_name":"Gene","score":0.12177973985671997},{"id":"https://openalex.org/keywords/receptor","display_name":"Receptor","score":0.11274302005767822}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.938584566116333},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.7541424036026001},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.7355366349220276},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.7030999064445496},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.6977254152297974},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.6852243542671204},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.645982027053833},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.5134345293045044},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.5022842884063721},{"id":"https://openalex.org/C11804247","wikidata":"https://www.wikidata.org/wiki/Q896177","display_name":"Protein\u2013protein interaction","level":2,"score":0.488431841135025},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.47495436668395996},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4497624337673187},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4155995845794678},{"id":"https://openalex.org/C69131567","wikidata":"https://www.wikidata.org/wiki/Q2068215","display_name":"Structural bioinformatics","level":3,"score":0.41544440388679504},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.41036903858184814},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.31288912892341614},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.2722212076187134},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.2505619525909424},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1997593343257904},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.15380805730819702},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.12557968497276306},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.12177973985671997},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.11274302005767822},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"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":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D014157","descriptor_name":"Transcription Factors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.3c00122","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.3c00122","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:37010474","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/37010474","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/7","score":0.5699999928474426,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320307778","display_name":"Novartis","ror":"https://ror.org/02f9zrr09"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":82,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1761618837","https://openalex.org/W1970062872","https://openalex.org/W1976499671","https://openalex.org/W1978189250","https://openalex.org/W1985588649","https://openalex.org/W1996690536","https://openalex.org/W2006778392","https://openalex.org/W2011121500","https://openalex.org/W2025458374","https://openalex.org/W2027065525","https://openalex.org/W2035687084","https://openalex.org/W2036881415","https://openalex.org/W2037535298","https://openalex.org/W2041755933","https://openalex.org/W2047613966","https://openalex.org/W2050485933","https://openalex.org/W2067174909","https://openalex.org/W2072604508","https://openalex.org/W2072683434","https://openalex.org/W2078273305","https://openalex.org/W2079953901","https://openalex.org/W2080903411","https://openalex.org/W2081693079","https://openalex.org/W2091198887","https://openalex.org/W2093755925","https://openalex.org/W2100641053","https://openalex.org/W2103034037","https://openalex.org/W2114239896","https://openalex.org/W2127240308","https://openalex.org/W2130479394","https://openalex.org/W2144288821","https://openalex.org/W2145310386","https://openalex.org/W2154670681","https://openalex.org/W2160778199","https://openalex.org/W2218198509","https://openalex.org/W2223413920","https://openalex.org/W2261507005","https://openalex.org/W2312660079","https://openalex.org/W2313116527","https://openalex.org/W2329592726","https://openalex.org/W2333840293","https://openalex.org/W2334130133","https://openalex.org/W2406762704","https://openalex.org/W2513943644","https://openalex.org/W2606794907","https://openalex.org/W2625712932","https://openalex.org/W2758030386","https://openalex.org/W2769496043","https://openalex.org/W2772606519","https://openalex.org/W2774322031","https://openalex.org/W2784827262","https://openalex.org/W2794998551","https://openalex.org/W2885361227","https://openalex.org/W2906608599","https://openalex.org/W2909855854","https://openalex.org/W2946065961","https://openalex.org/W2979453384","https://openalex.org/W2981128300","https://openalex.org/W2989052455","https://openalex.org/W3008905875","https://openalex.org/W3027827456","https://openalex.org/W3035339434","https://openalex.org/W3035788563","https://openalex.org/W3048193491","https://openalex.org/W3054319032","https://openalex.org/W3087004338","https://openalex.org/W3107176737","https://openalex.org/W3113053264","https://openalex.org/W3157153480","https://openalex.org/W3163631242","https://openalex.org/W3164752528","https://openalex.org/W3173460303","https://openalex.org/W3194355023","https://openalex.org/W3198019397","https://openalex.org/W3203691553","https://openalex.org/W3205051274","https://openalex.org/W3216777603","https://openalex.org/W4243260877","https://openalex.org/W4285043746","https://openalex.org/W4289847496","https://openalex.org/W4295706178"],"related_works":["https://openalex.org/W2905356589","https://openalex.org/W2222429409","https://openalex.org/W2735553727","https://openalex.org/W2101288419","https://openalex.org/W4385693046","https://openalex.org/W2208268900","https://openalex.org/W1983815352","https://openalex.org/W2067712920","https://openalex.org/W1498217478","https://openalex.org/W195327248"],"abstract_inverted_index":{"Disruption":[0],"of":[1,35,69,73,83,92,128,186,253],"the":[2,67,70,80,93,126,129,155,162,192,203,209,235,251,267],"YAP-TEAD":[3,94,268],"protein\u2013protein":[4,52],"interaction":[5,53,90,237],"is":[6],"an":[7],"attractive":[8],"therapeutic":[9],"strategy":[10],"in":[11,99,139,159,255,258],"oncology":[12],"to":[13,22,45,49,77,87,125,146,164,234],"suppress":[14],"tumor":[15],"progression":[16],"and":[17,59,143,206,223],"cancer":[18],"metastasis.":[19],"YAP":[20],"binds":[21],"TEAD":[23,84,236],"at":[24],"a":[25,36,88,104,109,133,242],"large":[26],"flat":[27],"binding":[28,86,95,195,204,214,233,244],"interface":[29],"(\u223c3500":[30],"\u00c5":[31],"2":[32],")":[33],"devoid":[34],"well-defined":[37],"druggable":[38],"pocket,":[39],"so":[40],"it":[41],"has":[42],"been":[43],"difficult":[44],"design":[46,122,260],"low-molecular-weight":[47],"compounds":[48],"abrogate":[50],"this":[51],"directly.":[54],"Recently,":[55],"work":[56],"by":[57,85,183],"Furet":[58],"coworkers":[60],"(":[61],"ChemMedChem":[62],"2022,":[63],"DOI:":[64],"10.1002/cmdc.202200303)":[65],"reported":[66],"discovery":[68,149,171],"first":[71],"class":[72],"small":[74],"molecules":[75],"able":[76],"efficiently":[78],"disrupt":[79],"transcriptional":[81],"activity":[82],"specific":[89],"site":[91],"interface.":[96],"Using":[97],"high-throughput":[98,141],"silico":[100,256],"docking,":[101],"they":[102],"identified":[103],"virtual":[105],"screening":[106,142],"hit":[107,130],"from":[108,113,161],"hot":[110],"spot":[111],"derived":[112],"their":[114],"previously":[115],"rationally":[116],"designed":[117],"peptidic":[118,147,163],"inhibitor.":[119],"Structure-based":[120],"drug":[121],"efforts":[123,261],"led":[124],"optimization":[127],"compound":[131],"into":[132,202,227],"potent":[134],"lead":[135],"candidate.":[136],"Given":[137],"advances":[138],"rapid":[140],"rational":[144],"approaches":[145],"ligand":[148,232],"for":[150,172,240,262],"challenging":[151],"targets,":[152],"we":[153,176],"analyzed":[154],"pharmacophore":[156,180],"features":[157],"involved":[158],"transferring":[160],"small-molecule":[165,170],"inhibitor":[166],"that":[167,179,230],"could":[168],"enable":[169],"such":[173,241,265],"targets.":[174],"Here,":[175],"show":[177],"retrospectively":[178],"analysis":[181,185],"augmented":[182],"solvation":[184],"molecular":[187],"dynamics":[188],"trajectories":[189],"can":[190],"guide":[191],"designs,":[193],"while":[194],"free":[196,215],"energy":[197,216],"calculations":[198],"provide":[199],"greater":[200],"insight":[201,226],"conformation":[205],"energetics":[207],"accompanying":[208],"association":[210],"event.":[211],"The":[212],"computed":[213],"estimates":[217],"agree":[218],"well":[219],"with":[220],"experimental":[221],"findings":[222],"offer":[224],"useful":[225],"structural":[228],"determinants":[229],"influence":[231],"surface,":[238],"even":[239],"shallow":[243],"site.":[245],"Taken":[246],"together,":[247],"our":[248],"results":[249],"demonstrates":[250],"utility":[252],"advanced":[254],"methods":[257],"structure-based":[259],"difficult-to-drug":[263],"targets":[264],"as":[266],"transcription":[269],"factor":[270],"complex.":[271]},"counts_by_year":[{"year":2026,"cited_by_count":5},{"year":2025,"cited_by_count":3},{"year":2024,"cited_by_count":7}],"updated_date":"2026-07-04T07:58:01.006859","created_date":"2025-10-10T00:00:00"}
