{"id":"https://openalex.org/W3176168331","doi":"https://doi.org/10.1186/s12859-021-04389-w","title":"Quantitative prediction model for affinity of drug\u2013target interactions based on molecular vibrations and overall system of ligand-receptor","display_name":"Quantitative prediction model for affinity of drug\u2013target interactions based on molecular vibrations and overall system of ligand-receptor","publication_year":2021,"publication_date":"2021-10-14","ids":{"openalex":"https://openalex.org/W3176168331","doi":"https://doi.org/10.1186/s12859-021-04389-w","mag":"3176168331","pmid":"https://pubmed.ncbi.nlm.nih.gov/34649499"},"language":"en","primary_location":{"id":"doi:10.1186/s12859-021-04389-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-021-04389-w","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-021-04389-w","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-021-04389-w","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5112658438","display_name":"Xian-rui Wang","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xian-rui Wang","raw_affiliation_strings":["Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109507894","display_name":"Ting-ting Cao","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Ting-ting Cao","raw_affiliation_strings":["Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027018855","display_name":"Cong Min Jia","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Cong Min Jia","raw_affiliation_strings":["Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110781283","display_name":"Xue-mei Tian","orcid":null},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Xue-mei Tian","raw_affiliation_strings":["Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China","institution_ids":["https://openalex.org/I17747738"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5100618681","display_name":"Yun Wang","orcid":"https://orcid.org/0000-0003-3117-8955"},"institutions":[{"id":"https://openalex.org/I17747738","display_name":"Beijing University of Chinese Medicine","ror":"https://ror.org/05damtm70","country_code":"CN","type":"education","lineage":["https://openalex.org/I17747738"]},{"id":"https://openalex.org/I2799435774","display_name":"State Administration of Traditional Chinese Medicine of the People's Republic of China","ror":"https://ror.org/003cpqh10","country_code":"CN","type":"government","lineage":["https://openalex.org/I271893122","https://openalex.org/I2799435774","https://openalex.org/I4210127390"]}],"countries":["CN"],"is_corresponding":true,"raw_author_name":"Yun Wang","raw_affiliation_strings":["Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China. wangyun@bucm.edu.cn","Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China. wangyun@bucm.edu.cn","institution_ids":["https://openalex.org/I2799435774","https://openalex.org/I17747738"]},{"raw_affiliation_string":"Key Laboratory of TCM-Information Engineer of State Administration of TCM, School of Chinese Pharmacy, Beijing University of Chinese Medicine, Beijing, 100102, China","institution_ids":["https://openalex.org/I17747738"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5100618681"],"corresponding_institution_ids":["https://openalex.org/I17747738","https://openalex.org/I2799435774"],"apc_list":{"value":1690,"currency":"GBP","value_usd":2072},"apc_paid":{"value":1690,"currency":"GBP","value_usd":2072},"fwci":0.8686,"has_fulltext":true,"cited_by_count":14,"citation_normalized_percentile":{"value":0.7729868,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"22","issue":"1","first_page":"497","last_page":"497"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9605000019073486,"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":0.9605000019073486,"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/T11178","display_name":"Receptor Mechanisms and Signaling","score":0.010499999858438969,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.0035000001080334187,"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/molecular-descriptor","display_name":"Molecular descriptor","score":0.8069344758987427},{"id":"https://openalex.org/keywords/quantitative-structure\u2013activity-relationship","display_name":"Quantitative structure\u2013activity relationship","score":0.7614679932594299},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5044187307357788},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.49105072021484375},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.4644468128681183},{"id":"https://openalex.org/keywords/autocorrelation","display_name":"Autocorrelation","score":0.4550103545188904},{"id":"https://openalex.org/keywords/molecular-model","display_name":"Molecular model","score":0.4530172646045685},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4353472590446472},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.4194229245185852},{"id":"https://openalex.org/keywords/profiling","display_name":"Profiling (computer programming)","score":0.41528090834617615},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.3972250819206238},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.32309427857398987},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.27122944593429565},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.241445392370224},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.2154327630996704},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.1777241826057434},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.16992565989494324},{"id":"https://openalex.org/keywords/statistics","display_name":"Statistics","score":0.09408247470855713},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.08731657266616821}],"concepts":[{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.8069344758987427},{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.7614679932594299},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5044187307357788},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.49105072021484375},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.4644468128681183},{"id":"https://openalex.org/C5297727","wikidata":"https://www.wikidata.org/wiki/Q786970","display_name":"Autocorrelation","level":2,"score":0.4550103545188904},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.4530172646045685},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4353472590446472},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.4194229245185852},{"id":"https://openalex.org/C187191949","wikidata":"https://www.wikidata.org/wiki/Q1138496","display_name":"Profiling (computer programming)","level":2,"score":0.41528090834617615},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.3972250819206238},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.32309427857398987},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.27122944593429565},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.241445392370224},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.2154327630996704},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.1777241826057434},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.16992565989494324},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","level":1,"score":0.09408247470855713},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.08731657266616821},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D014732","descriptor_name":"Vibration","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1186/s12859-021-04389-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-021-04389-w","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-021-04389-w","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},{"id":"pmid:34649499","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/34649499","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":"BMC bioinformatics","raw_type":null},{"id":"pmh:oai:doaj.org/article:02a91d3fd7cc436ea75d3dd6d531b771","is_oa":true,"landing_page_url":"https://doaj.org/article/02a91d3fd7cc436ea75d3dd6d531b771","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics, Vol 22, Iss 1, Pp 1-18 (2021)","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8515642","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8515642","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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"BMC Bioinformatics","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1186/s12859-021-04389-w","is_oa":true,"landing_page_url":"https://doi.org/10.1186/s12859-021-04389-w","pdf_url":"https://bmcbioinformatics.biomedcentral.com/track/pdf/10.1186/s12859-021-04389-w","source":{"id":"https://openalex.org/S19032547","display_name":"BMC Bioinformatics","issn_l":"1471-2105","issn":["1471-2105"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310320256","host_organization_name":"BioMed Central","host_organization_lineage":["https://openalex.org/P4310320256","https://openalex.org/P4310319965"],"host_organization_lineage_names":["BioMed Central","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"BMC Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.44999998807907104}],"awards":[{"id":"https://openalex.org/G7076076","display_name":null,"funder_award_id":"81973495","funder_id":"https://openalex.org/F4320321001","funder_display_name":"National Natural Science Foundation of China"}],"funders":[{"id":"https://openalex.org/F4320321001","display_name":"National Natural Science Foundation of China","ror":"https://ror.org/01h0zpd94"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W3176168331.pdf","grobid_xml":"https://content.openalex.org/works/W3176168331.grobid-xml"},"referenced_works_count":61,"referenced_works":["https://openalex.org/W1973660081","https://openalex.org/W1990836196","https://openalex.org/W2008289103","https://openalex.org/W2012319957","https://openalex.org/W2022998385","https://openalex.org/W2076723282","https://openalex.org/W2081682699","https://openalex.org/W2110841565","https://openalex.org/W2146524051","https://openalex.org/W2152800101","https://openalex.org/W2153838454","https://openalex.org/W2154718035","https://openalex.org/W2155839962","https://openalex.org/W2156665896","https://openalex.org/W2159887157","https://openalex.org/W2278744106","https://openalex.org/W2524367868","https://openalex.org/W2559777733","https://openalex.org/W2605669330","https://openalex.org/W2729702682","https://openalex.org/W2753550436","https://openalex.org/W2753953057","https://openalex.org/W2758542296","https://openalex.org/W2767891136","https://openalex.org/W2770261575","https://openalex.org/W2774509494","https://openalex.org/W2785947426","https://openalex.org/W2793489254","https://openalex.org/W2793534579","https://openalex.org/W2801202668","https://openalex.org/W2805921370","https://openalex.org/W2808487499","https://openalex.org/W2886221114","https://openalex.org/W2891838559","https://openalex.org/W2893435209","https://openalex.org/W2899070097","https://openalex.org/W2900487223","https://openalex.org/W2905098405","https://openalex.org/W2917131510","https://openalex.org/W2936290332","https://openalex.org/W2946378777","https://openalex.org/W2956798093","https://openalex.org/W2963304243","https://openalex.org/W2970819265","https://openalex.org/W2980472850","https://openalex.org/W2982499649","https://openalex.org/W2990904963","https://openalex.org/W2990938943","https://openalex.org/W3000043291","https://openalex.org/W3004273418","https://openalex.org/W3005441379","https://openalex.org/W3008174409","https://openalex.org/W3039465695","https://openalex.org/W3042289107","https://openalex.org/W3042558069","https://openalex.org/W3048298350","https://openalex.org/W3092835062","https://openalex.org/W3093559412","https://openalex.org/W3111467036","https://openalex.org/W3112376646","https://openalex.org/W4249920046"],"related_works":["https://openalex.org/W2148009427","https://openalex.org/W1518515965","https://openalex.org/W1978931025","https://openalex.org/W3159291941","https://openalex.org/W2063120953","https://openalex.org/W2753230657","https://openalex.org/W2165637039","https://openalex.org/W2026843845","https://openalex.org/W2889092195","https://openalex.org/W2155827364"],"abstract_inverted_index":{"BACKGROUND:":[0],"The":[1],"study":[2],"of":[3,32,57,63,71,124,135,187,193,225,235,246,255],"drug-target":[4],"interactions":[5],"(DTIs)":[6],"affinity":[7,134,254],"plays":[8],"an":[9],"important":[10],"role":[11],"in":[12,30,150,156,190],"safety":[13],"assessment":[14],"and":[15,22,46,49,68,82,100,120,128,162,174,204,232],"pharmacology.":[16],"Currently,":[17],"quantitative":[18,76,147],"structure-activity":[19],"relationship":[20],"(QSAR)":[21],"molecular":[23,94,98,168,172,198,202,226,230],"docking":[24],"(MD)":[25],"are":[26,139,186,240],"most":[27,47],"common":[28],"methods":[29,51,242],"research":[31],"DTIs":[33],"affinity.":[34],"However,":[35],"they":[36],"often":[37],"built":[38],"for":[39,122,132,243,252],"a":[40,86,104],"specific":[41],"target":[42],"or":[43,60],"several":[44],"targets,":[45],"QSAR":[48],"MD":[50],"were":[52],"based":[53,96,115,200,214],"either":[54],"on":[55,61,97,116,201,215],"structure":[56,62],"drug":[58],"molecules":[59],"receptors":[64],"with":[65,79,111,171,217,229],"low":[66],"accuracy":[67,81,161],"small":[69],"scope":[70],"application.":[72],"How":[73],"to":[74,107,129,145],"construct":[75,108],"prediction":[77,109],"models":[78,110,148,154,213],"high":[80,112],"wide":[83,163],"applicability":[84,114],"remains":[85],"challenge.":[87],"To":[88],"this":[89,91,157],"end,":[90],"paper":[92,158],"screened":[93],"descriptors":[95,169,185,199,227],"vibrations":[99,173,203,231],"took":[101],"molecule-target":[102,206],"as":[103,207,237],"whole":[105,208,238],"system":[106,239],"accuracy-wide":[113],"dissociation":[117],"constant":[118],"(Kd)":[119],"concentration":[121],"50%":[123],"maximal":[125],"effect":[126],"(EC50),":[127],"provide":[130,250],"reference":[131,251],"quantifying":[133,253],"DTIs.":[136,194,256],"RESULTS:":[137],")":[138],"all":[140],"greater":[141],"than":[142],"0.94.":[143],"Compared":[144],"the":[146,152,191,233],"reported":[149],"literatures,":[151],"RF":[153,216],"developed":[155],"have":[159],"higher":[160,188],"applicability.":[164],"In":[165],"addition,":[166],"E-state":[167],"associated":[170,228],"normalized":[175],"Moreau-Broto":[176],"autocorrelation":[177,180],"(G3),":[178],"Moran":[179],"(G4),":[181],"transition-distribution":[182],"(G7)":[183],"protein":[184],"importance":[189],"quantification":[192],"CONCLUSION:":[195],"Through":[196],"screening":[197],"taking":[205],"system,":[209],"we":[210],"obtained":[211],"optimal":[212],"more":[218],"accurate-widely":[219],"applicable,":[220],"which":[221],"indicated":[222],"that":[223],"selection":[224],"use":[234],"molecular-target":[236],"reliable":[241],"improving":[244],"performance":[245],"models.":[247],"It":[248],"can":[249]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":7},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":1}],"updated_date":"2026-06-19T15:47:20.252518","created_date":"2025-10-10T00:00:00"}
