{"id":"https://openalex.org/W7131821248","doi":"https://doi.org/10.1093/database/baag011","title":"BEDB: a comprehensive binding energy database for molecular docking and dynamics: insights into Human Metapneumovirus (HMPV) Inhibitors","display_name":"BEDB: a comprehensive binding energy database for molecular docking and dynamics: insights into Human Metapneumovirus (HMPV) Inhibitors","publication_year":2026,"publication_date":"2026-01-01","ids":{"openalex":"https://openalex.org/W7131821248","doi":"https://doi.org/10.1093/database/baag011","pmid":"https://pubmed.ncbi.nlm.nih.gov/41755741"},"language":"en","primary_location":{"id":"doi:10.1093/database/baag011","is_oa":true,"landing_page_url":"https://doi.org/10.1093/database/baag011","pdf_url":null,"source":{"id":"https://openalex.org/S4210201630","display_name":"Database","issn_l":"1758-0463","issn":["1758-0463"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311647","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/P4310311647"],"host_organization_lineage_names":["University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Database","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.1093/database/baag011","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5051626864","display_name":"Farhan Ullah","orcid":"https://orcid.org/0000-0001-8929-9229"},"institutions":[{"id":"https://openalex.org/I47720641","display_name":"Huazhong University of Science and Technology","ror":"https://ror.org/00p991c53","country_code":"CN","type":"education","lineage":["https://openalex.org/I47720641"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Farhan Ullah","raw_affiliation_strings":["Lab for Computational and Structural Biology, College of Life Science and Technology, Huazhong University of Science and Technology , 1037# Luoyu Road, Wuhan, Hubei, 430074 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Lab for Computational and Structural Biology, College of Life Science and Technology, Huazhong University of Science and Technology , 1037# Luoyu Road, Wuhan, Hubei, 430074 ,","institution_ids":["https://openalex.org/I47720641"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042929715","display_name":"Wajeeha Rahman","orcid":"https://orcid.org/0000-0001-6638-7760"},"institutions":[{"id":"https://openalex.org/I204983213","display_name":"Harbin Institute of Technology","ror":"https://ror.org/01yqg2h08","country_code":"CN","type":"education","lineage":["https://openalex.org/I204983213"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Wajeeha Rahman","raw_affiliation_strings":["School of Materials Science and Engineering, Harbin Institute of Technology , Shenzhen 518055 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Harbin Institute of Technology , Shenzhen 518055 ,","institution_ids":["https://openalex.org/I204983213"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5045747729","display_name":"Anees Ullah","orcid":"https://orcid.org/0000-0002-3184-2791"},"institutions":[{"id":"https://openalex.org/I181063083","display_name":"Abdul Wali Khan University Mardan","ror":"https://ror.org/03b9y4e65","country_code":"PK","type":"education","lineage":["https://openalex.org/I181063083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Anees Ullah","raw_affiliation_strings":["S Khan Lab Mardan , Khyber Pakhtunkhwa ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S Khan Lab Mardan , Khyber Pakhtunkhwa ,","institution_ids":["https://openalex.org/I181063083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5011553664","display_name":"Riffat Jehan","orcid":null},"institutions":[{"id":"https://openalex.org/I204983213","display_name":"Harbin Institute of Technology","ror":"https://ror.org/01yqg2h08","country_code":"CN","type":"education","lineage":["https://openalex.org/I204983213"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Riffat Jehan","raw_affiliation_strings":["School of Materials Science and Engineering, Harbin Institute of Technology , Shenzhen 518055 ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"School of Materials Science and Engineering, Harbin Institute of Technology , Shenzhen 518055 ,","institution_ids":["https://openalex.org/I204983213"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101914166","display_name":"Ali Raza","orcid":"https://orcid.org/0000-0003-1246-0162"},"institutions":[{"id":"https://openalex.org/I181063083","display_name":"Abdul Wali Khan University Mardan","ror":"https://ror.org/03b9y4e65","country_code":"PK","type":"education","lineage":["https://openalex.org/I181063083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Ali Raza","raw_affiliation_strings":["S Khan Lab Mardan , Khyber Pakhtunkhwa ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S Khan Lab Mardan , Khyber Pakhtunkhwa ,","institution_ids":["https://openalex.org/I181063083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127240302","display_name":"Shamsher Khan","orcid":null},"institutions":[{"id":"https://openalex.org/I181063083","display_name":"Abdul Wali Khan University Mardan","ror":"https://ror.org/03b9y4e65","country_code":"PK","type":"education","lineage":["https://openalex.org/I181063083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Shamsher Khan","raw_affiliation_strings":["S Khan Lab Mardan , Khyber Pakhtunkhwa ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S Khan Lab Mardan , Khyber Pakhtunkhwa ,","institution_ids":["https://openalex.org/I181063083"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5127131081","display_name":"Zarmeena","orcid":null},"institutions":[{"id":"https://openalex.org/I181063083","display_name":"Abdul Wali Khan University Mardan","ror":"https://ror.org/03b9y4e65","country_code":"PK","type":"education","lineage":["https://openalex.org/I181063083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Zarmeena","raw_affiliation_strings":["S Khan Lab Mardan , Khyber Pakhtunkhwa ,"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"S Khan Lab Mardan , Khyber Pakhtunkhwa ,","institution_ids":["https://openalex.org/I181063083"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Shahid Ullah","orcid":"https://orcid.org/0000-0002-6367-8682"},"institutions":[{"id":"https://openalex.org/I181063083","display_name":"Abdul Wali Khan University Mardan","ror":"https://ror.org/03b9y4e65","country_code":"PK","type":"education","lineage":["https://openalex.org/I181063083"]}],"countries":["PK"],"is_corresponding":false,"raw_author_name":"Shahid Ullah","raw_affiliation_strings":["S Khan Lab Mardan , Khyber Pakhtunkhwa ,"],"raw_orcid":"https://orcid.org/0000-0002-6367-8682","affiliations":[{"raw_affiliation_string":"S Khan Lab Mardan , Khyber Pakhtunkhwa ,","institution_ids":["https://openalex.org/I181063083"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5024755000","display_name":"Tianshun Gao","orcid":"https://orcid.org/0000-0002-0466-9081"},"institutions":[{"id":"https://openalex.org/I157773358","display_name":"Sun Yat-sen University","ror":"https://ror.org/0064kty71","country_code":"CN","type":"education","lineage":["https://openalex.org/I157773358"]},{"id":"https://openalex.org/I4210096354","display_name":"The Seventh Affiliated Hospital of Sun Yat-sen University","ror":"https://ror.org/00rfd5b88","country_code":"CN","type":"healthcare","lineage":["https://openalex.org/I4210096354"]}],"countries":["CN"],"is_corresponding":false,"raw_author_name":"Tianshun Gao","raw_affiliation_strings":["The Seventh Affiliated Hospital of Sun Yat-Sen University Clinical Big Data Research Center, Shenzhen Key Laboratory of Bone Tissue Repair and Translational Research, Department of Orthopaedic Surgery, , Shenzhen, Guangdong 518107 ,"],"raw_orcid":"https://orcid.org/0000-0002-0466-9081","affiliations":[{"raw_affiliation_string":"The Seventh Affiliated Hospital of Sun Yat-Sen University Clinical Big Data Research Center, Shenzhen Key Laboratory of Bone Tissue Repair and Translational Research, Department of Orthopaedic Surgery, , Shenzhen, Guangdong 518107 ,","institution_ids":["https://openalex.org/I4210096354","https://openalex.org/I157773358"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":9,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":{"value":1415,"currency":"GBP","value_usd":1735},"apc_paid":{"value":1415,"currency":"GBP","value_usd":1735},"fwci":0.0,"has_fulltext":true,"cited_by_count":0,"citation_normalized_percentile":{"value":0.2600195,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":null,"biblio":{"volume":"2026","issue":null,"first_page":null,"last_page":null},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11243","display_name":"Respiratory viral infections research","score":0.9337999820709229,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T11243","display_name":"Respiratory viral infections research","score":0.9337999820709229,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.01269999984651804,"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/T10167","display_name":"Influenza Virus Research Studies","score":0.007499999832361937,"subfield":{"id":"https://openalex.org/subfields/2713","display_name":"Epidemiology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.7664999961853027},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.705299973487854},{"id":"https://openalex.org/keywords/human-metapneumovirus","display_name":"Human metapneumovirus","score":0.6022999882698059},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.38749998807907104},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.38609999418258667},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.37439998984336853}],"concepts":[{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.7664999961853027},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.705299973487854},{"id":"https://openalex.org/C2780475896","wikidata":"https://www.wikidata.org/wiki/Q743338","display_name":"Human metapneumovirus","level":4,"score":0.6022999882698059},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4848000109195709},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.4823000133037567},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4763999879360199},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.42329999804496765},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.38749998807907104},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.38609999418258667},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.37439998984336853},{"id":"https://openalex.org/C519991488","wikidata":"https://www.wikidata.org/wiki/Q28865","display_name":"Python (programming language)","level":2,"score":0.3495999872684479},{"id":"https://openalex.org/C2994376932","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Amino acid residue","level":4,"score":0.2953999936580658},{"id":"https://openalex.org/C3007834351","wikidata":"https://www.wikidata.org/wiki/Q82069695","display_name":"Severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2)","level":5,"score":0.2872999906539917},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.28139999508857727},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2766999900341034},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.25369998812675476},{"id":"https://openalex.org/C178910836","wikidata":"https://www.wikidata.org/wiki/Q2196961","display_name":"Molecular model","level":2,"score":0.2531000077724457},{"id":"https://openalex.org/C2989255885","wikidata":"https://www.wikidata.org/wiki/Q500256","display_name":"Molecular conformation","level":3,"score":0.2524000108242035}],"mesh":[{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000494","qualifier_name":"pharmacology","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D000998","descriptor_name":"Antiviral Agents","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"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":"D029121","descriptor_name":"Metapneumovirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D029121","descriptor_name":"Metapneumovirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":true},{"descriptor_ui":"D029121","descriptor_name":"Metapneumovirus","qualifier_ui":"Q000187","qualifier_name":"drug effects","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":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":3,"locations":[{"id":"doi:10.1093/database/baag011","is_oa":true,"landing_page_url":"https://doi.org/10.1093/database/baag011","pdf_url":null,"source":{"id":"https://openalex.org/S4210201630","display_name":"Database","issn_l":"1758-0463","issn":["1758-0463"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311647","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/P4310311647"],"host_organization_lineage_names":["University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Database","raw_type":"journal-article"},{"id":"pmid:41755741","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/41755741","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":"Database : the journal of biological databases and curation","raw_type":null},{"id":"pmh:oai:pubmedcentral.nih.gov:12946676","is_oa":true,"landing_page_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12946676/","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC12946676/pdf/baag011.pdf","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":"Database (Oxford)","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/database/baag011","is_oa":true,"landing_page_url":"https://doi.org/10.1093/database/baag011","pdf_url":null,"source":{"id":"https://openalex.org/S4210201630","display_name":"Database","issn_l":"1758-0463","issn":["1758-0463"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311647","host_organization_name":"University of Oxford","host_organization_lineage":["https://openalex.org/P4310311647"],"host_organization_lineage_names":["University of Oxford"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Database","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/12","display_name":"Responsible consumption and production","score":0.49175092577934265}],"awards":[{"id":"https://openalex.org/G113072100","display_name":null,"funder_award_id":"2024A1515012364","funder_id":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province"},{"id":"https://openalex.org/G6794656678","display_name":null,"funder_award_id":"JCYJ20240813150406009","funder_id":"https://openalex.org/F4320316880","funder_display_name":"Natural Science Foundation of Shenzhen City"},{"id":"https://openalex.org/G7420294757","display_name":null,"funder_award_id":"JCYJ20250604143541047","funder_id":"https://openalex.org/F4320316880","funder_display_name":"Natural Science Foundation of Shenzhen City"},{"id":"https://openalex.org/G7783315883","display_name":null,"funder_award_id":"2025A1515010926","funder_id":"https://openalex.org/F4320321921","funder_display_name":"Natural Science Foundation of Guangdong Province"}],"funders":[{"id":"https://openalex.org/F4320316880","display_name":"Natural Science Foundation of Shenzhen City","ror":null},{"id":"https://openalex.org/F4320321921","display_name":"Natural Science Foundation of Guangdong Province","ror":null}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":35,"referenced_works":["https://openalex.org/W1977482735","https://openalex.org/W1993451046","https://openalex.org/W2077565016","https://openalex.org/W2088190713","https://openalex.org/W2099246483","https://openalex.org/W2132589721","https://openalex.org/W2132629607","https://openalex.org/W2176505599","https://openalex.org/W2259538443","https://openalex.org/W2323965918","https://openalex.org/W2332712348","https://openalex.org/W2404280981","https://openalex.org/W2475393252","https://openalex.org/W2620998958","https://openalex.org/W2899070097","https://openalex.org/W2927120293","https://openalex.org/W2952660112","https://openalex.org/W3094217983","https://openalex.org/W3094920129","https://openalex.org/W3115142961","https://openalex.org/W3151344068","https://openalex.org/W3206648285","https://openalex.org/W4206433663","https://openalex.org/W4211146569","https://openalex.org/W4293212077","https://openalex.org/W4309293895","https://openalex.org/W4366305951","https://openalex.org/W4384404751","https://openalex.org/W4388569233","https://openalex.org/W4390906364","https://openalex.org/W4399978594","https://openalex.org/W4402978209","https://openalex.org/W4404192374","https://openalex.org/W4406212171","https://openalex.org/W4407260042"],"related_works":[],"abstract_inverted_index":{"Biological":[0],"databases":[1,22],"play":[2],"a":[3,33,71],"crucial":[4],"role":[5],"in":[6,38],"life":[7],"sciences":[8],"research":[9,28],"by":[10],"organizing":[11],"vast":[12],"amounts":[13],"of":[14,41,67,74,144],"data,":[15],"enabling":[16],"efficient":[17],"access":[18,81],"and":[19,44,58,92,103,131,139,146,177,189,202,204],"analysis.":[20],"Numerous":[21],"have":[23,54],"been":[24],"published":[25],"across":[26],"various":[27],"areas,":[29],"yet":[30],"there":[31],"remains":[32],"need":[34],"for":[35,156],"updated":[36],"platforms":[37],"the":[39,64,115,120,132,164],"field":[40],"molecular":[42,45,94,110],"docking":[43,102,111,142],"dynamics":[46],"simulation":[47],"research.":[48],"To":[49,106],"address":[50],"this":[51],"gap,":[52],"we":[53],"developed":[55,196],"an":[56],"extensive":[57],"user-friendly":[59],"platform":[60],"focused":[61],"on":[62,84,114],"compiling":[63],"binding":[65,122,161,187],"energies":[66,123],"compounds":[68,118,152],"associated":[69],"with":[70,119,163],"wide":[72],"range":[73],"biological":[75],"activities.":[76],"The":[77,149,193],"database":[78,194],"offers":[79],"free":[80],"to":[82],"data":[83],"1321":[85],"compounds,":[86,168],"including":[87,169],"abstracts,":[88],"references,":[89],"isomeric":[90],"SMILES,":[91],"22":[93],"properties.":[95],"Researchers":[96],"can":[97],"also":[98,180],"securely":[99],"store":[100],"their":[101,186],"screening":[104],"data.":[105],"demonstrate":[107],"its":[108],"capabilities,":[109],"was":[112],"performed":[113],"top":[116,150],"10":[117],"best":[121],"against":[124],"human":[125],"metapneumovirus":[126],"(HMPV)":[127],"using":[128,197],"AutoDock":[129],"Vina":[130],"crystal":[133],"structure":[134],"(PDB":[135],"ID:":[136],"8FPJ).":[137],"MK-3207":[138],"Etoposide":[140],"exhibited":[141],"scores":[143],"-10.3":[145],"-9.6,":[147],"respectively.":[148],"two":[151],"were":[153,179],"further":[154,183],"selected":[155],"MD":[157],"simulations,":[158],"confirming":[159],"stable":[160],"interactions":[162],"viral":[165],"protein.":[166],"Additional":[167],"Teniposide,":[170],"UK432097,":[171],"85019940,":[172],"Setileuton,":[173],"Orvepitan,":[174],"Cep-11981,":[175],"Tadalafil,":[176],"VS-5584,":[178],"analyzed,":[181],"providing":[182],"insights":[184],"into":[185],"mechanisms":[188],"potential":[190],"therapeutic":[191],"relevance.":[192],"is":[195,205],"PHP,":[198],"HTML,":[199],"CSS,":[200],"JavaScript,":[201],"Python":[203],"freely":[206],"accessible":[207],"at":[208],"https://www.pbed.habdsk.org/.":[209]},"counts_by_year":[],"updated_date":"2026-06-13T07:54:00.901334","created_date":"2026-02-28T00:00:00"}