{"id":"https://openalex.org/W3094648899","doi":"https://doi.org/10.1021/acs.jcim.0c00815","title":"Is Structure-Based Drug Design Ready for Selectivity Optimization?","display_name":"Is Structure-Based Drug Design Ready for Selectivity Optimization?","publication_year":2020,"publication_date":"2020-10-29","ids":{"openalex":"https://openalex.org/W3094648899","doi":"https://doi.org/10.1021/acs.jcim.0c00815","mag":"3094648899","pmid":"https://pubmed.ncbi.nlm.nih.gov/33119284"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.0c00815","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00815","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://www.ncbi.nlm.nih.gov/pmc/articles/8310368","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5001270713","display_name":"Steven K. Albanese","orcid":"https://orcid.org/0000-0003-0973-5030"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]},{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Steven K. Albanese","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","Louis V. Gerstner, Jr. Graduate School of Biomedical Sciences, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","Schr\u00f6dinger, Inc., New York, New York 10036, United States"],"affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Louis V. Gerstner, Jr. Graduate School of Biomedical Sciences, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","institution_ids":["https://openalex.org/I1334819555"]},{"raw_affiliation_string":"Schr\u00f6dinger, Inc., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5083925073","display_name":"John D. Chodera","orcid":"https://orcid.org/0000-0003-0542-119X"},"institutions":[{"id":"https://openalex.org/I1334819555","display_name":"Memorial Sloan Kettering Cancer Center","ror":"https://ror.org/02yrq0923","country_code":"US","type":"healthcare","lineage":["https://openalex.org/I1334819555"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John D. Chodera","raw_affiliation_strings":["Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States"],"affiliations":[{"raw_affiliation_string":"Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States","institution_ids":["https://openalex.org/I1334819555"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057416678","display_name":"Andrea Volkamer","orcid":null},"institutions":[{"id":"https://openalex.org/I7877124","display_name":"Charit\u00e9 - Universit\u00e4tsmedizin Berlin","ror":"https://ror.org/001w7jn25","country_code":"DE","type":"healthcare","lineage":["https://openalex.org/I7877124"]}],"countries":["DE"],"is_corresponding":false,"raw_author_name":"Andrea Volkamer","raw_affiliation_strings":["Charit\u00e8-Universit\u00e4tsmedizin Berlin, Charit\u00e8platz 1, 10117 Berlin, Germany"],"affiliations":[{"raw_affiliation_string":"Charit\u00e8-Universit\u00e4tsmedizin Berlin, Charit\u00e8platz 1, 10117 Berlin, Germany","institution_ids":["https://openalex.org/I7877124"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009708058","display_name":"Simon Keng","orcid":null},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Simon Keng","raw_affiliation_strings":["Schr\u00f6dinger, Inc., New York, New York 10036, United States"],"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5017942901","display_name":"Robert Abel","orcid":"https://orcid.org/0000-0003-2945-3145"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert Abel","raw_affiliation_strings":["Schr\u00f6dinger, Inc., New York, New York 10036, United States"],"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5073422740","display_name":"Lingle Wang","orcid":"https://orcid.org/0000-0002-8170-6798"},"institutions":[{"id":"https://openalex.org/I203455613","display_name":"Schrodinger (United States)","ror":"https://ror.org/05a3z6914","country_code":"US","type":"company","lineage":["https://openalex.org/I203455613"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Lingle Wang","raw_affiliation_strings":["Schr\u00f6dinger, Inc., New York, New York 10036, United States"],"affiliations":[{"raw_affiliation_string":"Schr\u00f6dinger, Inc., New York, New York 10036, United States","institution_ids":["https://openalex.org/I203455613"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5073422740"],"corresponding_institution_ids":["https://openalex.org/I203455613"],"apc_list":null,"apc_paid":null,"fwci":4.4785,"has_fulltext":false,"cited_by_count":44,"citation_normalized_percentile":{"value":0.95620802,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"60","issue":"12","first_page":"6211","last_page":"6227"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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":0.9976999759674072,"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/T11845","display_name":"Cancer therapeutics and mechanisms","score":0.9905999898910522,"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/selectivity","display_name":"Selectivity","score":0.7002497911453247},{"id":"https://openalex.org/keywords/context","display_name":"Context (archaeology)","score":0.47260361909866333},{"id":"https://openalex.org/keywords/correlation","display_name":"Correlation","score":0.46518439054489136},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4178125858306885},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4075919985771179},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.39839503169059753},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3530445098876953},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.22950705885887146},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19862100481987},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.1235746443271637}],"concepts":[{"id":"https://openalex.org/C118792377","wikidata":"https://www.wikidata.org/wiki/Q108584245","display_name":"Selectivity","level":3,"score":0.7002497911453247},{"id":"https://openalex.org/C2779343474","wikidata":"https://www.wikidata.org/wiki/Q3109175","display_name":"Context (archaeology)","level":2,"score":0.47260361909866333},{"id":"https://openalex.org/C117220453","wikidata":"https://www.wikidata.org/wiki/Q5172842","display_name":"Correlation","level":2,"score":0.46518439054489136},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4178125858306885},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4075919985771179},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.39839503169059753},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3530445098876953},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.22950705885887146},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19862100481987},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.1235746443271637},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.0},{"id":"https://openalex.org/C161790260","wikidata":"https://www.wikidata.org/wiki/Q82264","display_name":"Catalysis","level":2,"score":0.0},{"id":"https://openalex.org/C151730666","wikidata":"https://www.wikidata.org/wiki/Q7205","display_name":"Paleontology","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001499","descriptor_name":"Bayes Theorem","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":"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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":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":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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},{"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":3,"locations":[{"id":"doi:10.1021/acs.jcim.0c00815","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.0c00815","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:33119284","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/33119284","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:pubmedcentral.nih.gov:8310368","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8310368","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"pmh:oai:pubmedcentral.nih.gov:8310368","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8310368","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"},"sustainable_development_goals":[{"score":0.75,"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7"}],"awards":[{"id":"https://openalex.org/G4902158216","display_name":null,"funder_award_id":"P30CA008748","funder_id":"https://openalex.org/F4320337351","funder_display_name":"National Cancer Institute"},{"id":"https://openalex.org/G5129875278","display_name":null,"funder_award_id":"R01GM121505","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320317082","display_name":"Cycle for Survival","ror":null},{"id":"https://openalex.org/F4320337351","display_name":"National Cancer Institute","ror":"https://ror.org/040gcmg81"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":74,"referenced_works":["https://openalex.org/W141181845","https://openalex.org/W1549816642","https://openalex.org/W1608710587","https://openalex.org/W1763457264","https://openalex.org/W1910508441","https://openalex.org/W1972648122","https://openalex.org/W1975436091","https://openalex.org/W1984428716","https://openalex.org/W1984673823","https://openalex.org/W1987275960","https://openalex.org/W1987920150","https://openalex.org/W1992945955","https://openalex.org/W1998203489","https://openalex.org/W2012238745","https://openalex.org/W2018680913","https://openalex.org/W2021019774","https://openalex.org/W2022609682","https://openalex.org/W2023327385","https://openalex.org/W2025156367","https://openalex.org/W2030205108","https://openalex.org/W2031168104","https://openalex.org/W2033591223","https://openalex.org/W2042260244","https://openalex.org/W2043383571","https://openalex.org/W2047544230","https://openalex.org/W2050800239","https://openalex.org/W2070269476","https://openalex.org/W2074631079","https://openalex.org/W2076297869","https://openalex.org/W2077804275","https://openalex.org/W2083116013","https://openalex.org/W2086286404","https://openalex.org/W2088970363","https://openalex.org/W2089686819","https://openalex.org/W2103445331","https://openalex.org/W2109154308","https://openalex.org/W2111686163","https://openalex.org/W2121993228","https://openalex.org/W2123029393","https://openalex.org/W2126329788","https://openalex.org/W2139236349","https://openalex.org/W2146928870","https://openalex.org/W2152265294","https://openalex.org/W2154274753","https://openalex.org/W2154670681","https://openalex.org/W2155228605","https://openalex.org/W2159566901","https://openalex.org/W2165894367","https://openalex.org/W2217402295","https://openalex.org/W2222589778","https://openalex.org/W2225513621","https://openalex.org/W2233361891","https://openalex.org/W2238441869","https://openalex.org/W2327533467","https://openalex.org/W2384495648","https://openalex.org/W2402959660","https://openalex.org/W2404280981","https://openalex.org/W2474854223","https://openalex.org/W2494869284","https://openalex.org/W2495659538","https://openalex.org/W2511847589","https://openalex.org/W2515097834","https://openalex.org/W2554947919","https://openalex.org/W2558217333","https://openalex.org/W2560915683","https://openalex.org/W2569825304","https://openalex.org/W2730519791","https://openalex.org/W2772606519","https://openalex.org/W2773242491","https://openalex.org/W2947363523","https://openalex.org/W2951638974","https://openalex.org/W2951718918","https://openalex.org/W3040590434","https://openalex.org/W4386373863"],"related_works":["https://openalex.org/W1586206203","https://openalex.org/W2619424135","https://openalex.org/W2114451818","https://openalex.org/W2033566589","https://openalex.org/W2951237352","https://openalex.org/W2006471881","https://openalex.org/W2074571151","https://openalex.org/W2036143465","https://openalex.org/W2053494584","https://openalex.org/W4224028071"],"abstract_inverted_index":{"Alchemical":[0],"free-energy":[1,28,161,231],"calculations":[2,29,162],"are":[3,195,212],"now":[4],"widely":[5],"used":[6],"to":[7,26,30,59,68,113,214,222],"drive":[8,31],"or":[9],"maintain":[10],"potency":[11],"in":[12,44,86,140,149,156,167,170,174,182,205,229,234],"small-molecule":[13,90],"lead":[14,58],"optimization":[15,32],"with":[16,80,219],"a":[17,60,126,153],"roughly":[18],"1":[19],"kcal/mol":[20],"accuracy.":[21],"Despite":[22],"this,":[23],"the":[24,48,52,78,87,94,117,138,150,180,203,227],"potential":[25],"use":[27],"of":[33,54,63,89,99,110,226],"compound":[34],"selectivity":[35,67,82,115,144,235],"among":[36],"two":[37],"similar":[38,96],"targets":[39],"has":[40],"been":[41],"relatively":[42],"unexplored":[43],"published":[45],"studies.":[46],"In":[47,200],"most":[49],"optimistic":[50],"scenario,":[51],"similarity":[53],"binding":[55,97],"sites":[56,98],"might":[57],"fortuitous":[61,187],"cancellation":[62,188],"errors":[64,135,142,158],"and":[65,103,123,136],"allow":[66],"be":[69,84],"predicted":[70,85],"more":[71,118,175],"accurately":[72],"than":[73],"affinity.":[74],"Here,":[75],"we":[76,130],"assess":[77],"accuracy":[79,233],"which":[81],"can":[83,163],"context":[88],"kinase":[91],"inhibitors,":[92],"considering":[93],"very":[95],"human":[100],"kinases":[101,121,178],"CDK2":[102,122],"CDK9":[104],"as":[105,107,197],"well":[106],"another":[108],"series":[109],"ligands":[111],"attempting":[112],"achieve":[114],"between":[116,143,192],"distantly":[119,176],"related":[120,177],"ERK2.":[124],"Using":[125],"Bayesian":[127],"analysis":[128],"approach,":[129],"separate":[131],"systematic":[132,141,157,183,206,220],"from":[133],"statistical":[134,217],"quantify":[137],"correlation":[139,155,181,204],"targets.":[145],"We":[146],"find":[147],"that,":[148],"CDK2/CDK9":[151],"case,":[152],"high":[154],"suggests":[159,185,208],"that":[160,186,194,209],"have":[164],"significant":[165],"impact":[166],"aiding":[168],"chemists":[169],"achieving":[171],"selectivity,":[172],"while":[173],"(CDK2/ERK2),":[179],"error":[184,207,218,221],"may":[189],"even":[190],"occur":[191],"systems":[193],"not":[196],"closely":[198],"related.":[199],"both":[201],"cases,":[202],"longer":[210],"simulations":[211],"beneficial":[213],"properly":[215],"balance":[216],"take":[223],"full":[224],"advantage":[225],"increase":[228],"apparent":[230],"calculation":[232],"prediction.":[236]},"counts_by_year":[{"year":2026,"cited_by_count":2},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":14},{"year":2022,"cited_by_count":10},{"year":2021,"cited_by_count":6},{"year":2020,"cited_by_count":1}],"updated_date":"2026-04-05T17:49:38.594831","created_date":"2025-10-10T00:00:00"}
