{"id":"https://openalex.org/W4410611682","doi":"https://doi.org/10.1021/acs.jcim.4c02111","title":"CrypToth: Cryptic Pocket Detection through Mixed-Solvent Molecular Dynamics Simulations-Based Topological Data Analysis","display_name":"CrypToth: Cryptic Pocket Detection through Mixed-Solvent Molecular Dynamics Simulations-Based Topological Data Analysis","publication_year":2025,"publication_date":"2025-05-22","ids":{"openalex":"https://openalex.org/W4410611682","doi":"https://doi.org/10.1021/acs.jcim.4c02111","pmid":"https://pubmed.ncbi.nlm.nih.gov/40404166"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.4c02111","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02111","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02111?ref=article_openPDF","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","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":"hybrid","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02111?ref=article_openPDF","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5034039928","display_name":"Jun Koseki","orcid":"https://orcid.org/0000-0002-6473-4076"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Jun Koseki","raw_affiliation_strings":["Cellular and Molecular Biotechnology Research Institute","National Institute of Advanced Industrial Science and Technology (AIST)"],"raw_orcid":"https://orcid.org/0000-0002-6473-4076","affiliations":[{"raw_affiliation_string":"Cellular and Molecular Biotechnology Research Institute","institution_ids":[]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST)","institution_ids":["https://openalex.org/I73613424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5040706344","display_name":"Chie Motono","orcid":"https://orcid.org/0000-0002-5835-9273"},"institutions":[{"id":"https://openalex.org/I150744194","display_name":"Waseda University","ror":"https://ror.org/00ntfnx83","country_code":"JP","type":"education","lineage":["https://openalex.org/I150744194"]},{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Chie Motono","raw_affiliation_strings":["Cellular and Molecular Biotechnology Research Institute","Computational Bio Big-Data Open Innovation Laboratory (CBBD-OIL), National Institute of Advanced Industrial Science and Technology (AIST), Waseda University, Shinjuku-ku, Tokyo 169-8555, Japan","Integrated Research Center for Self-Care Technology (irc-sct)","National Institute of Advanced Industrial Science and Technology (AIST)"],"raw_orcid":"https://orcid.org/0000-0002-5835-9273","affiliations":[{"raw_affiliation_string":"Cellular and Molecular Biotechnology Research Institute","institution_ids":[]},{"raw_affiliation_string":"Computational Bio Big-Data Open Innovation Laboratory (CBBD-OIL), National Institute of Advanced Industrial Science and Technology (AIST), Waseda University, Shinjuku-ku, Tokyo 169-8555, Japan","institution_ids":["https://openalex.org/I150744194","https://openalex.org/I73613424"]},{"raw_affiliation_string":"Integrated Research Center for Self-Care Technology (irc-sct)","institution_ids":[]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST)","institution_ids":["https://openalex.org/I73613424"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5025154811","display_name":"Keisuke Yanagisawa","orcid":"https://orcid.org/0000-0003-0224-0035"},"institutions":[{"id":"https://openalex.org/I4210137452","display_name":"Drug Discovery Laboratory (Norway)","ror":"https://ror.org/04nybae35","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210137452"]},{"id":"https://openalex.org/I4400009020","display_name":"Institute of Science Tokyo","ror":"https://ror.org/05dqf9946","country_code":null,"type":"education","lineage":["https://openalex.org/I4400009020"]}],"countries":["NO"],"is_corresponding":false,"raw_author_name":"Keisuke Yanagisawa","raw_affiliation_strings":["Department of Computer Science","Institute of Science Tokyo","Middle Molecule IT-based Drug Discovery Laboratory (MIDL)","School of Computing, Institute of Science Tokyo","Middle Molecule IT-based Drug Discovery Laboratory (MIDL), Institute of Science Tokyo, Tokyo 152-8550, Japan"],"raw_orcid":"https://orcid.org/0000-0003-0224-0035","affiliations":[{"raw_affiliation_string":"Department of Computer Science","institution_ids":[]},{"raw_affiliation_string":"Institute of Science Tokyo","institution_ids":["https://openalex.org/I4400009020"]},{"raw_affiliation_string":"Middle Molecule IT-based Drug Discovery Laboratory (MIDL)","institution_ids":["https://openalex.org/I4210137452"]},{"raw_affiliation_string":"School of Computing, Institute of Science Tokyo","institution_ids":["https://openalex.org/I4400009020"]},{"raw_affiliation_string":"Middle Molecule IT-based Drug Discovery Laboratory (MIDL), Institute of Science Tokyo, Tokyo 152-8550, Japan","institution_ids":["https://openalex.org/I4210137452"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5008000523","display_name":"Genki Kudo","orcid":"https://orcid.org/0000-0002-4727-7002"},"institutions":[{"id":"https://openalex.org/I146399215","display_name":"University of Tsukuba","ror":"https://ror.org/02956yf07","country_code":"JP","type":"education","lineage":["https://openalex.org/I146399215"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Genki Kudo","raw_affiliation_strings":["Physics Department, Graduate School of Pure and Applied Sciences","University of Tsukuba"],"raw_orcid":"https://orcid.org/0000-0002-4727-7002","affiliations":[{"raw_affiliation_string":"Physics Department, Graduate School of Pure and Applied Sciences","institution_ids":[]},{"raw_affiliation_string":"University of Tsukuba","institution_ids":["https://openalex.org/I146399215"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5085299607","display_name":"Ryunosuke Yoshino","orcid":"https://orcid.org/0000-0002-5123-1349"},"institutions":[{"id":"https://openalex.org/I146399215","display_name":"University of Tsukuba","ror":"https://ror.org/02956yf07","country_code":"JP","type":"education","lineage":["https://openalex.org/I146399215"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Ryunosuke Yoshino","raw_affiliation_strings":["Division of Biomedical Science, Faculty of Medicine","Transborder Medical Research Center","University of Tsukuba"],"raw_orcid":"https://orcid.org/0000-0002-5123-1349","affiliations":[{"raw_affiliation_string":"Division of Biomedical Science, Faculty of Medicine","institution_ids":[]},{"raw_affiliation_string":"Transborder Medical Research Center","institution_ids":[]},{"raw_affiliation_string":"University of Tsukuba","institution_ids":["https://openalex.org/I146399215"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027918582","display_name":"Takatsugu Hirokawa","orcid":"https://orcid.org/0000-0002-3180-5050"},"institutions":[{"id":"https://openalex.org/I146399215","display_name":"University of Tsukuba","ror":"https://ror.org/02956yf07","country_code":"JP","type":"education","lineage":["https://openalex.org/I146399215"]}],"countries":["JP"],"is_corresponding":false,"raw_author_name":"Takatsugu Hirokawa","raw_affiliation_strings":["Division of Biomedical Science, Faculty of Medicine","Transborder Medical Research Center","University of Tsukuba"],"raw_orcid":"https://orcid.org/0000-0002-3180-5050","affiliations":[{"raw_affiliation_string":"Division of Biomedical Science, Faculty of Medicine","institution_ids":[]},{"raw_affiliation_string":"Transborder Medical Research Center","institution_ids":[]},{"raw_affiliation_string":"University of Tsukuba","institution_ids":["https://openalex.org/I146399215"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5051946629","display_name":"Kenichiro Imai","orcid":"https://orcid.org/0000-0001-5664-0566"},"institutions":[{"id":"https://openalex.org/I73613424","display_name":"National Institute of Advanced Industrial Science and Technology","ror":"https://ror.org/01703db54","country_code":"JP","type":"government","lineage":["https://openalex.org/I73613424"]}],"countries":["JP"],"is_corresponding":true,"raw_author_name":"Kenichiro Imai","raw_affiliation_strings":["Cellular and Molecular Biotechnology Research Institute","Global Research and Development Center for Business By Quantum-AI Technology (G-QuAT)","Integrated Research Center for Self-Care Technology (irc-sct)","National Institute of Advanced Industrial Science and Technology (AIST)"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Cellular and Molecular Biotechnology Research Institute","institution_ids":[]},{"raw_affiliation_string":"Global Research and Development Center for Business By Quantum-AI Technology (G-QuAT)","institution_ids":[]},{"raw_affiliation_string":"Integrated Research Center for Self-Care Technology (irc-sct)","institution_ids":[]},{"raw_affiliation_string":"National Institute of Advanced Industrial Science and Technology (AIST)","institution_ids":["https://openalex.org/I73613424"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5034039928","https://openalex.org/A5051946629"],"corresponding_institution_ids":["https://openalex.org/I73613424"],"apc_list":null,"apc_paid":null,"fwci":4.4269,"has_fulltext":true,"cited_by_count":5,"citation_normalized_percentile":{"value":0.9472602,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":98,"max":99},"biblio":{"volume":"65","issue":"11","first_page":"5567","last_page":"5575"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T12536","display_name":"Topological and Geometric Data Analysis","score":0.9980000257492065,"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/T12536","display_name":"Topological and Geometric Data Analysis","score":0.9980000257492065,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.7130405306816101},{"id":"https://openalex.org/keywords/topological-data-analysis","display_name":"Topological data analysis","score":0.6281363368034363},{"id":"https://openalex.org/keywords/dynamics","display_name":"Dynamics (music)","score":0.4764987826347351},{"id":"https://openalex.org/keywords/topology","display_name":"Topology (electrical circuits)","score":0.46660205721855164},{"id":"https://openalex.org/keywords/statistical-physics","display_name":"Statistical physics","score":0.451797217130661},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.4103858470916748},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3817850947380066},{"id":"https://openalex.org/keywords/chemical-physics","display_name":"Chemical physics","score":0.3745565414428711},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.3343663513660431},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.2957461476325989},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2736087143421173},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.14831781387329102},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.11931464076042175},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.11158081889152527},{"id":"https://openalex.org/keywords/combinatorics","display_name":"Combinatorics","score":0.05990162491798401}],"concepts":[{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.7130405306816101},{"id":"https://openalex.org/C2776477805","wikidata":"https://www.wikidata.org/wiki/Q4460773","display_name":"Topological data analysis","level":2,"score":0.6281363368034363},{"id":"https://openalex.org/C145912823","wikidata":"https://www.wikidata.org/wiki/Q113558","display_name":"Dynamics (music)","level":2,"score":0.4764987826347351},{"id":"https://openalex.org/C184720557","wikidata":"https://www.wikidata.org/wiki/Q7825049","display_name":"Topology (electrical circuits)","level":2,"score":0.46660205721855164},{"id":"https://openalex.org/C121864883","wikidata":"https://www.wikidata.org/wiki/Q677916","display_name":"Statistical physics","level":1,"score":0.451797217130661},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.4103858470916748},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3817850947380066},{"id":"https://openalex.org/C159467904","wikidata":"https://www.wikidata.org/wiki/Q2001702","display_name":"Chemical physics","level":1,"score":0.3745565414428711},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.3343663513660431},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.2957461476325989},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2736087143421173},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.14831781387329102},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.11931464076042175},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.11158081889152527},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.05990162491798401},{"id":"https://openalex.org/C24890656","wikidata":"https://www.wikidata.org/wiki/Q82811","display_name":"Acoustics","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012997","descriptor_name":"Solvents","qualifier_ui":"Q000737","qualifier_name":"chemistry","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.4c02111","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02111","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02111?ref=article_openPDF","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:40404166","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/40404166","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:12152933","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/12152933","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/acs.jcim.4c02111","is_oa":true,"landing_page_url":"https://doi.org/10.1021/acs.jcim.4c02111","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.4c02111?ref=article_openPDF","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":"cc-by-nc-nd","license_id":"https://openalex.org/licenses/cc-by-nc-nd","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1723044429","display_name":"Development of AI-Driven Drug Discovery Platform for Hidden Functional Sites in Proteins","funder_award_id":"25K03223","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G1956011539","display_name":null,"funder_award_id":"24am0521016h0201","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"},{"id":"https://openalex.org/G198109904","display_name":"Virtual screening method for large-scale compound databases using commonality in chemical substructures","funder_award_id":"23K24939","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G2378397585","display_name":"\u6a19\u7684\u30bf\u30f3\u30d1\u30af\u8cea\u306e\u69cb\u9020\u60c5\u5831\u3092\u99c6\u4f7f\u3057\u305f\u5275\u85ac\u5206\u5b50\u8a2d\u8a08\u6280\u8853\u306e\u9ad8\u5ea6\u5316\u3068\u5275\u85ac\u652f\u63f4","funder_award_id":"25ama121029j0004","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"},{"id":"https://openalex.org/G2667977479","display_name":null,"funder_award_id":"22H03686","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G4523627295","display_name":"\u30a2\u30df\u30ce\u9178\u6b8b\u57fa\u9593\u30b3\u30f3\u30bf\u30af\u30c8\u3067\u898b\u308b\u30a2\u30ed\u30b9\u30c6\u30ea\u30c3\u30af\u52b9\u679c\u306e\u30e1\u30ab\u30cb\u30ba\u30e0\u3068\u9032\u5316","funder_award_id":"23K11313","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G4698029591","display_name":null,"funder_award_id":"23K11313","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G5027531788","display_name":"Designing cyclic peptide with target protein selection based on mixed-solvent molecular dynamics simulation","funder_award_id":"23K28185","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G5671851246","display_name":null,"funder_award_id":"23K24939","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G6912928854","display_name":null,"funder_award_id":"25K03224","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G7806423770","display_name":null,"funder_award_id":"24ama121026j0002","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"},{"id":"https://openalex.org/G8026492657","display_name":null,"funder_award_id":"23K28185","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G863848215","display_name":null,"funder_award_id":"24ama121029j0002","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"},{"id":"https://openalex.org/G864009668","display_name":null,"funder_award_id":"21H03551","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G8673322818","display_name":"Identification of potential functional sites through spatial clustering of disease-associated missense variants in protein structures","funder_award_id":"21H03551","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8750744499","display_name":null,"funder_award_id":"25K03223","funder_id":"https://openalex.org/F4320320912","funder_display_name":"Ministry of Education, Culture, Sports, Science and Technology"},{"id":"https://openalex.org/G8853693414","display_name":null,"funder_award_id":"22H03686","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G8979855111","display_name":"\u30d0\u30a4\u30f3\u30c0\u5206\u5b50\u8a2d\u8a08\u306b\u57fa\u3065\u304f\u30a6\u30a4\u30eb\u30b9\u30d9\u30af\u30bf\u30fc\u6a19\u7684\u5316\u306b\u3088\u308b\u65b0\u898f\u907a\u4f1d\u5b50\u6cbb\u7642\u30e2\u30c0\u30ea\u30c6\u30a3\u5275\u51fa","funder_award_id":"25K03224","funder_id":"https://openalex.org/F4320334764","funder_display_name":"Japan Society for the Promotion of Science"},{"id":"https://openalex.org/G941817141","display_name":"\u30b9\u30fc\u30d1\u30fc\u30b3\u30f3\u30d4\u30e5\u30fc\u30bf\u8cc7\u6e90\u53ca\u3073\u5927\u898f\u6a21\u30b7\u30df\u30e5\u30ec\u30fc\u30b7\u30e7\u30f3\u3068AI\u306b\u57fa\u3065\u304f\u5275\u85ac\u30fb\u751f\u547d\u79d1\u5b66\u306e\u652f\u63f4","funder_award_id":"25ama121026j0004","funder_id":"https://openalex.org/F4320311405","funder_display_name":"Japan Agency for Medical Research and Development"}],"funders":[{"id":"https://openalex.org/F4320311405","display_name":"Japan Agency for Medical Research and Development","ror":"https://ror.org/004rtk039"},{"id":"https://openalex.org/F4320320912","display_name":"Ministry of Education, Culture, Sports, Science and Technology","ror":"https://ror.org/048rj2z13"},{"id":"https://openalex.org/F4320334764","display_name":"Japan Society for the Promotion of Science","ror":"https://ror.org/00hhkn466"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4410611682.pdf","grobid_xml":"https://content.openalex.org/works/W4410611682.grobid-xml"},"referenced_works_count":37,"referenced_works":["https://openalex.org/W1031578623","https://openalex.org/W1976499671","https://openalex.org/W1995206879","https://openalex.org/W2003949305","https://openalex.org/W2019048640","https://openalex.org/W2025458374","https://openalex.org/W2059013803","https://openalex.org/W2061463182","https://openalex.org/W2079953901","https://openalex.org/W2083431520","https://openalex.org/W2132395520","https://openalex.org/W2164088236","https://openalex.org/W2265102996","https://openalex.org/W2333149052","https://openalex.org/W2404280981","https://openalex.org/W2510595230","https://openalex.org/W2530847795","https://openalex.org/W2618686671","https://openalex.org/W2620864330","https://openalex.org/W2791506886","https://openalex.org/W2803311943","https://openalex.org/W2804171113","https://openalex.org/W2904865562","https://openalex.org/W2940255832","https://openalex.org/W2996822411","https://openalex.org/W3009690250","https://openalex.org/W3012139261","https://openalex.org/W3086801715","https://openalex.org/W3132180101","https://openalex.org/W3164365109","https://openalex.org/W4200111196","https://openalex.org/W4309506674","https://openalex.org/W4322732093","https://openalex.org/W4378348467","https://openalex.org/W4393409555","https://openalex.org/W4402580877","https://openalex.org/W4405695279"],"related_works":["https://openalex.org/W3036427183","https://openalex.org/W3119689987","https://openalex.org/W2886923060","https://openalex.org/W2291647075","https://openalex.org/W2635599261","https://openalex.org/W4283783782","https://openalex.org/W2887690685","https://openalex.org/W4295682319","https://openalex.org/W2023156907","https://openalex.org/W1773535258"],"abstract_inverted_index":{"Some":[0],"functional":[1],"proteins":[2,131],"undergo":[3],"conformational":[4,193],"changes":[5],"to":[6,37,82,114,171,186],"expose":[7],"hidden":[8],"binding":[9,13,19,173],"sites":[10,20,24,55,135,157,188,208],"when":[11],"a":[12,146,210],"molecule":[14],"approaches":[15],"their":[16],"surface.":[17],"Such":[18],"are":[21,26],"called":[22],"cryptic":[23,40,54,83,123,134,156,187,207],"and":[25,72,103,181],"important":[27],"targets":[28],"for":[29,49],"drug":[30],"discovery.":[31],"However,":[32],"it":[33],"is":[34],"still":[35],"difficult":[36],"correctly":[38],"predict":[39],"sites.":[41,124],"Therefore,":[42],"we":[43,85,107],"introduce":[44],"an":[45],"advanced":[46],"method,":[47],"CrypToth,":[48],"the":[50,57,119,160,167,191,196,204],"precise":[51],"identification":[52],"of":[53,121,126,150,206],"utilizing":[56],"topological":[58,69,110,197],"data":[59,70,111,198],"analysis":[60,71,112],"such":[61],"as":[62],"persistent":[63],"homology":[64],"method.":[65],"This":[66,200],"method":[67,113],"integrates":[68],"mixed-solvent":[73],"molecular":[74],"dynamics":[75],"(MSMD)":[76],"simulations.":[77],"To":[78],"identify":[79,183],"hotspots":[80,116,153,165,184],"corresponding":[81,185],"sites,":[84],"conducted":[86],"MSMD":[87,175],"simulations":[88,176],"using":[89,128,174,195],"six":[90,178],"probes":[91,180],"with":[92,141,155,177,209],"different":[93,179],"chemical":[94],"properties:":[95],"dimethyl":[96],"ether,":[97],"benzene,":[98],"phenol,":[99],"methyl":[100],"imidazole,":[101],"acetonitrile,":[102],"ethylene":[104],"glycol.":[105],"Subsequently,":[106],"applied":[108],"our":[109],"rank":[115],"based":[117],"on":[118,166],"possibility":[120],"harboring":[122],"Evaluation":[125],"CrypToth":[127,162],"nine":[129,151],"target":[130],"containing":[132],"well-defined":[133],"revealed":[136],"its":[137],"superior":[138],"performance":[139],"compared":[140],"recent":[142],"machine-learning":[143],"methods.":[144],"As":[145],"result,":[147],"in":[148],"seven":[149],"cases,":[152],"associated":[154],"were":[158],"ranked":[159],"highest.":[161],"can":[163],"explore":[164],"protein":[168],"surface":[169],"favorable":[170],"ligand":[172],"then":[182],"by":[189],"assessing":[190],"protein's":[192],"variability":[194],"analysis.":[199],"synergistic":[201],"approach":[202],"facilitates":[203],"prediction":[205],"high":[211],"accuracy.":[212]},"counts_by_year":[{"year":2026,"cited_by_count":5}],"updated_date":"2026-06-15T08:34:33.830935","created_date":"2025-10-10T00:00:00"}