{"id":"https://openalex.org/W2955939175","doi":"https://doi.org/10.1021/acs.jcim.9b00135","title":"Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors","display_name":"Time-Domain Analysis of Molecular Dynamics Trajectories Using Deep Neural Networks: Application to Activity Ranking of Tankyrase Inhibitors","publication_year":2019,"publication_date":"2019-07-05","ids":{"openalex":"https://openalex.org/W2955939175","doi":"https://doi.org/10.1021/acs.jcim.9b00135","mag":"2955939175","pmid":"https://pubmed.ncbi.nlm.nih.gov/31276400"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.9b00135","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00135","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/A5088147889","display_name":"Vladimir P. Berishvili","orcid":"https://orcid.org/0000-0003-0963-175X"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Vladimir P. Berishvili","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia"],"raw_orcid":"https://orcid.org/0000-0003-0963-175X","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045525904","display_name":"Valentin O. Perkin","orcid":"https://orcid.org/0000-0003-2207-0424"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Valentin O. Perkin","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5037254457","display_name":"A. E. Voronkov","orcid":null},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]},{"id":"https://openalex.org/I4210089725","display_name":"Lytix Biopharma (Norway)","ror":"https://ror.org/016ftvg65","country_code":"NO","type":"company","lineage":["https://openalex.org/I4210089725"]}],"countries":["NO","RU"],"is_corresponding":false,"raw_author_name":"Andrew E. Voronkov","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","Digital BioPharm Ltd., Hovseterveien 42 A, H0301, Oslo 0768, Norway"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","institution_ids":["https://openalex.org/I19880235"]},{"raw_affiliation_string":"Digital BioPharm Ltd., Hovseterveien 42 A, H0301, Oslo 0768, Norway","institution_ids":["https://openalex.org/I4210089725"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5050532377","display_name":"Eugene V. Radchenko","orcid":"https://orcid.org/0000-0002-2091-7022"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":false,"raw_author_name":"Eugene V. Radchenko","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia"],"raw_orcid":"https://orcid.org/0000-0002-2091-7022","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","institution_ids":["https://openalex.org/I19880235"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101162355","display_name":"Riyaz Syed","orcid":null},"institutions":[{"id":"https://openalex.org/I10874241","display_name":"Jawaharlal Nehru Technological University, Hyderabad","ror":"https://ror.org/002tchr49","country_code":"IN","type":"education","lineage":["https://openalex.org/I10874241"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Riyaz Syed","raw_affiliation_strings":["Department of Chemistry, Jawaharlal Nehru Technological University, Kukatpally, Hyderabad 500 085, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Jawaharlal Nehru Technological University, Kukatpally, Hyderabad 500 085, India","institution_ids":["https://openalex.org/I10874241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5074193299","display_name":"Chittireddy Venkata Ramana Reddy","orcid":"https://orcid.org/0000-0003-3374-2791"},"institutions":[{"id":"https://openalex.org/I10874241","display_name":"Jawaharlal Nehru Technological University, Hyderabad","ror":"https://ror.org/002tchr49","country_code":"IN","type":"education","lineage":["https://openalex.org/I10874241"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Chittireddy Venkata Ramana Reddy","raw_affiliation_strings":["Department of Chemistry, Jawaharlal Nehru Technological University, Kukatpally, Hyderabad 500 085, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry, Jawaharlal Nehru Technological University, Kukatpally, Hyderabad 500 085, India","institution_ids":["https://openalex.org/I10874241"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047605857","display_name":"Viness Pillay","orcid":"https://orcid.org/0000-0002-8119-3347"},"institutions":[{"id":"https://openalex.org/I192619145","display_name":"University of the Witwatersrand","ror":"https://ror.org/03rp50x72","country_code":"ZA","type":"education","lineage":["https://openalex.org/I192619145"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Viness Pillay","raw_affiliation_strings":["Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa"],"raw_orcid":"https://orcid.org/0000-0002-8119-3347","affiliations":[{"raw_affiliation_string":"Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa","institution_ids":["https://openalex.org/I192619145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100755840","display_name":"Pradeep Kumar","orcid":"https://orcid.org/0000-0002-8640-4350"},"institutions":[{"id":"https://openalex.org/I192619145","display_name":"University of the Witwatersrand","ror":"https://ror.org/03rp50x72","country_code":"ZA","type":"education","lineage":["https://openalex.org/I192619145"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Pradeep Kumar","raw_affiliation_strings":["Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa","institution_ids":["https://openalex.org/I192619145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5003185613","display_name":"Yahya E. Choonara","orcid":"https://orcid.org/0000-0002-3889-1529"},"institutions":[{"id":"https://openalex.org/I192619145","display_name":"University of the Witwatersrand","ror":"https://ror.org/03rp50x72","country_code":"ZA","type":"education","lineage":["https://openalex.org/I192619145"]}],"countries":["ZA"],"is_corresponding":false,"raw_author_name":"Yahya E. Choonara","raw_affiliation_strings":["Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Wits Advanced Drug Delivery Platform Research Unit, Faculty of Health Sciences, School of Therapeutic Sciences, Department of Pharmacy and Pharmacology, University of the Witwatersrand, Johannesburg, 7 York Road, Parktown 2193, South Africa","institution_ids":["https://openalex.org/I192619145"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5028889608","display_name":"\u00c4hmed Kamal","orcid":"https://orcid.org/0000-0002-4107-1775"},"institutions":[{"id":"https://openalex.org/I19716509","display_name":"Jamia Hamdard","ror":"https://ror.org/03dwxvb85","country_code":"IN","type":"education","lineage":["https://openalex.org/I19716509"]}],"countries":["IN"],"is_corresponding":false,"raw_author_name":"Ahmed Kamal","raw_affiliation_strings":["School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi 110 062, India"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Pharmaceutical Education and Research, Jamia Hamdard, New Delhi 110 062, India","institution_ids":["https://openalex.org/I19716509"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5055921501","display_name":"Vladimir A. Palyulin","orcid":"https://orcid.org/0000-0001-8792-8386"},"institutions":[{"id":"https://openalex.org/I19880235","display_name":"Lomonosov Moscow State University","ror":"https://ror.org/010pmpe69","country_code":"RU","type":"education","lineage":["https://openalex.org/I19880235"]}],"countries":["RU"],"is_corresponding":true,"raw_author_name":"Vladimir A. Palyulin","raw_affiliation_strings":["Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia"],"raw_orcid":"https://orcid.org/0000-0001-8792-8386","affiliations":[{"raw_affiliation_string":"Department of Chemistry, Lomonosov Moscow State University, Moscow 119991, Russia","institution_ids":["https://openalex.org/I19880235"]}]}],"institutions":[],"countries_distinct_count":4,"institutions_distinct_count":11,"corresponding_author_ids":["https://openalex.org/A5055921501"],"corresponding_institution_ids":["https://openalex.org/I19880235"],"apc_list":null,"apc_paid":null,"fwci":1.7179,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.84868147,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"59","issue":"8","first_page":"3519","last_page":"3532"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9954000115394592,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9954000115394592,"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":0.9811999797821045,"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/T12254","display_name":"Machine Learning in Bioinformatics","score":0.9682000279426575,"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/random-forest","display_name":"Random forest","score":0.619403600692749},{"id":"https://openalex.org/keywords/convolutional-neural-network","display_name":"Convolutional neural network","score":0.6115915179252625},{"id":"https://openalex.org/keywords/test-set","display_name":"Test set","score":0.6096507906913757},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6002414226531982},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.5854508876800537},{"id":"https://openalex.org/keywords/artificial-neural-network","display_name":"Artificial neural network","score":0.4494823217391968},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.42173323035240173},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.39641496539115906},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.333313524723053},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.18725329637527466},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.13999086618423462}],"concepts":[{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.619403600692749},{"id":"https://openalex.org/C81363708","wikidata":"https://www.wikidata.org/wiki/Q17084460","display_name":"Convolutional neural network","level":2,"score":0.6115915179252625},{"id":"https://openalex.org/C169903167","wikidata":"https://www.wikidata.org/wiki/Q3985153","display_name":"Test set","level":2,"score":0.6096507906913757},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6002414226531982},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.5854508876800537},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.4494823217391968},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.42173323035240173},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.39641496539115906},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.333313524723053},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.18725329637527466},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.13999086618423462}],"mesh":[{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000077321","descriptor_name":"Deep Learning","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D004791","descriptor_name":"Enzyme Inhibitors","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013997","descriptor_name":"Time Factors","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D038501","descriptor_name":"Tankyrases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038501","descriptor_name":"Tankyrases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D038501","descriptor_name":"Tankyrases","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","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":2,"locations":[{"id":"doi:10.1021/acs.jcim.9b00135","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.9b00135","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:31276400","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31276400","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":[{"score":0.5299999713897705,"display_name":"Quality Education","id":"https://metadata.un.org/sdg/4"}],"awards":[{"id":"https://openalex.org/G4003528103","display_name":null,"funder_award_id":"116014","funder_id":"https://openalex.org/F4320320671","funder_display_name":"National Research Foundation"},{"id":"https://openalex.org/G4504790330","display_name":null,"funder_award_id":"19-33-50051","funder_id":"https://openalex.org/F4320321079","funder_display_name":"Russian Foundation for Basic Research"},{"id":"https://openalex.org/G4751110402","display_name":null,"funder_award_id":"13(8906-A)/2017-pool","funder_id":"https://openalex.org/F4320320721","funder_display_name":"Council of Scientific and Industrial Research, India"},{"id":"https://openalex.org/G6034394820","display_name":null,"funder_award_id":"DST/IMRCD/BRICS/PilotCall2/CCT/2018-G","funder_id":"https://openalex.org/F4320320719","funder_display_name":"Department of Science and Technology, Ministry of Science and Technology, India"},{"id":"https://openalex.org/G7369159637","display_name":null,"funder_award_id":"18-515-80028","funder_id":"https://openalex.org/F4320321079","funder_display_name":"Russian Foundation for Basic Research"}],"funders":[{"id":"https://openalex.org/F4320320671","display_name":"National Research Foundation","ror":"https://ror.org/05s0g1g46"},{"id":"https://openalex.org/F4320320719","display_name":"Department of Science and Technology, Ministry of Science and Technology, India","ror":"https://ror.org/0101xrq71"},{"id":"https://openalex.org/F4320320721","display_name":"Council of Scientific and Industrial Research, India","ror":"https://ror.org/021wm7p51"},{"id":"https://openalex.org/F4320321079","display_name":"Russian Foundation for Basic Research","ror":"https://ror.org/02mh1ke95"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":74,"referenced_works":["https://openalex.org/W946020316","https://openalex.org/W1031578623","https://openalex.org/W1625910593","https://openalex.org/W1832693441","https://openalex.org/W1970973025","https://openalex.org/W1971849220","https://openalex.org/W1984811139","https://openalex.org/W1997409847","https://openalex.org/W2005647584","https://openalex.org/W2008732224","https://openalex.org/W2011658408","https://openalex.org/W2019951137","https://openalex.org/W2028629022","https://openalex.org/W2031314768","https://openalex.org/W2037320233","https://openalex.org/W2041168594","https://openalex.org/W2042278642","https://openalex.org/W2044172327","https://openalex.org/W2045683699","https://openalex.org/W2047544230","https://openalex.org/W2050537626","https://openalex.org/W2064675550","https://openalex.org/W2068782086","https://openalex.org/W2070231720","https://openalex.org/W2085890279","https://openalex.org/W2088970363","https://openalex.org/W2095719702","https://openalex.org/W2096171021","https://openalex.org/W2096864392","https://openalex.org/W2118233996","https://openalex.org/W2133620840","https://openalex.org/W2134967712","https://openalex.org/W2135732933","https://openalex.org/W2143481518","https://openalex.org/W2144288821","https://openalex.org/W2146783323","https://openalex.org/W2147993766","https://openalex.org/W2151591509","https://openalex.org/W2161085303","https://openalex.org/W2168893862","https://openalex.org/W2180688762","https://openalex.org/W2206465552","https://openalex.org/W2271736303","https://openalex.org/W2325034207","https://openalex.org/W2336040088","https://openalex.org/W2336817903","https://openalex.org/W2402625670","https://openalex.org/W2410227830","https://openalex.org/W2483700713","https://openalex.org/W2490514979","https://openalex.org/W2515356632","https://openalex.org/W2583907533","https://openalex.org/W2587598315","https://openalex.org/W2604320291","https://openalex.org/W2610740470","https://openalex.org/W2739701159","https://openalex.org/W2755092455","https://openalex.org/W2760085125","https://openalex.org/W2773532695","https://openalex.org/W2774738748","https://openalex.org/W2783351753","https://openalex.org/W2784213390","https://openalex.org/W2785947426","https://openalex.org/W2793316145","https://openalex.org/W2808035226","https://openalex.org/W2844503360","https://openalex.org/W2890097032","https://openalex.org/W2890866192","https://openalex.org/W2899771611","https://openalex.org/W2902663544","https://openalex.org/W2906125418","https://openalex.org/W3104705366","https://openalex.org/W4211196614","https://openalex.org/W6602499069"],"related_works":["https://openalex.org/W3193043704","https://openalex.org/W4386259002","https://openalex.org/W1546989560","https://openalex.org/W3171520305","https://openalex.org/W1924178503","https://openalex.org/W4308716060","https://openalex.org/W4280648719","https://openalex.org/W3135126032","https://openalex.org/W4372048956","https://openalex.org/W4363647452"],"abstract_inverted_index":{"Molecular":[0],"dynamics":[1,27],"simulations":[2],"provide":[3,202],"valuable":[4],"insights":[5],"into":[6,229],"the":[7,13,33,44,57,96,105,118,127,140,151,161,165,173,190,203,210,224,231,246],"behavior":[8],"of":[9,16,104,113,117,129,139,193,215,221,237,245],"molecular":[10,26,178],"systems.":[11],"Extending":[12],"recent":[14,232],"trend":[15],"using":[17,78],"machine":[18],"learning":[19],"techniques":[20],"to":[21,31,56,111],"predict":[22],"physicochemical":[23],"properties":[24],"from":[25],"data,":[28],"we":[29],"propose":[30],"consider":[32],"trajectories":[34,201],"as":[35,170,172,253],"multidimensional":[36],"time":[37,51,58,72],"series":[38,59,73],"represented":[39],"by":[40],"2D":[41,191],"tensors":[42,192],"containing":[43],"ligand-protein":[45,97,194],"interaction":[46,195],"descriptor":[47],"values":[48],"for":[49,64,95,101,197,223,259],"each":[50],"step.":[52],"Similar":[53],"in":[54,61,126,234],"structure":[55],"encountered":[60],"modern":[62,238],"approaches":[63],"signal,":[65],"speech,":[66],"and":[67,109,154,177,206,217,240],"natural":[68],"language":[69],"processing,":[70],"these":[71],"can":[74,123,250],"be":[75,124,251],"directly":[76],"analyzed":[77],"long":[79],"short-term":[80],"memory":[81],"(LSTM)":[82],"recurrent":[83],"neural":[84,88,156,186],"networks":[85,89,187],"or":[86,164],"convolutional":[87],"(CNNs).":[90],"The":[91],"predictive":[92,207],"regression":[93],"models":[94,158],"affinity":[98],"were":[99,168],"built":[100],"a":[102,137],"subset":[103,138],"PDBbind":[106],"v.2017":[107],"database":[108],"applied":[110],"inhibitors":[112],"tankyrase,":[114],"an":[115,133,254],"enzyme":[116],"poly(ADP-ribose)-polymerase":[119],"(PARP)":[120],"family":[121],"that":[122],"used":[125,252],"treatment":[128],"colorectal":[130],"cancer.":[131],"As":[132],"additional":[134],"test":[135,226],"set,":[136],"Community":[141],"Structure-Activity":[142],"Resource":[143],"(CSAR)":[144],"data":[145],"set":[146],"was":[147],"used.":[148],"For":[149],"comparison,":[150],"random":[152],"forest":[153],"simple":[155],"network":[157],"based":[159,188],"on":[160,189],"crystal":[162],"pose":[163],"trajectory-averaged":[166],"descriptors":[167,196],"used,":[169],"well":[171],"commonly":[174],"employed":[175],"docking":[176],"mechanics":[179],"Poisson-Boltzmann":[180],"surface":[181],"area":[182],"(MM-PBSA)":[183],"scores.":[184],"Convolutional":[185],"short":[198],"(2":[199],"ns)":[200],"best":[204],"accuracy":[205],"power,":[208],"reaching":[209],"Spearman":[211],"rank":[212],"correlation":[213,219],"coefficient":[214,220],"0.73":[216],"Pearson":[218],"0.70":[222],"tankyrase":[225],"set.":[227],"Taking":[228],"account":[230],"increase":[233],"computational":[235,243],"power":[236],"GPUs":[239],"relatively":[241],"low":[242],"complexity":[244],"proposed":[247],"approach,":[248],"it":[249],"advanced":[255],"virtual":[256],"screening":[257],"filter":[258],"compound":[260],"prioritization.":[261]},"counts_by_year":[{"year":2025,"cited_by_count":5},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":12},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":1}],"updated_date":"2026-03-27T05:58:40.876381","created_date":"2025-10-10T00:00:00"}
