{"id":"https://openalex.org/W3005117572","doi":"https://doi.org/10.1016/j.bpj.2019.11.1725","title":"Ranking of Ligand Binding Kinetics using a Weighted Ensemble Approach and Comparison with Milestoning","display_name":"Ranking of Ligand Binding Kinetics using a Weighted Ensemble Approach and Comparison with Milestoning","publication_year":2020,"publication_date":"2020-02-01","ids":{"openalex":"https://openalex.org/W3005117572","doi":"https://doi.org/10.1016/j.bpj.2019.11.1725","mag":"3005117572"},"language":"en","primary_location":{"id":"doi:10.1016/j.bpj.2019.11.1725","doi":"https://doi.org/10.1016/j.bpj.2019.11.1725","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bpj.2019.11.1725","pdf_url":null,"source":{"id":"https://openalex.org/S98085912","display_name":"Biophysical Journal","issn_l":"0006-3495","issn":["0006-3495","1542-0086"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-2","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Biophysical Journal","raw_type":"journal-article"},"volume":null,"type":"article","indexed_in":["crossref"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://doi.org/10.1016/j.bpj.2019.11.1725","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5064401041","display_name":"Surl-Hee Ahn","orcid":"https://orcid.org/0000-0002-3422-805X","observed_orcids":["https://orcid.org/0000-0002-3422-805X"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Surl-Hee Ahn","raw_affiliation_strings":["Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079814147","display_name":"Benjamin R. Jagger","orcid":"https://orcid.org/0000-0003-2958-3695","observed_orcids":["https://orcid.org/0000-0003-2958-3695"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin Jagger","raw_affiliation_strings":["Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":"https://orcid.org/0000-0002-9275-9553","observed_orcids":["https://orcid.org/0000-0002-9275-9553"]},"institutions":[{"id":"https://openalex.org/I36258959","display_name":"University of California San Diego","ror":"https://ror.org/0168r3w48","country_code":"US","type":"education","lineage":["https://openalex.org/I36258959"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Rommie E. Amaro","raw_affiliation_strings":["Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":{"value":2500,"currency":"USD","value_usd":2500},"apc_paid":null,"fwci":0.0812,"has_fulltext":false,"cited_by_count":1,"citation_normalized_percentile":{"value":0.32544194,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":88,"max":93},"biblio":{"volume":"118","issue":"3","first_page":"305a","last_page":"305a"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.4535999894142151,"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":0.4535999894142151,"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":0.2890999913215637,"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/T12044","display_name":"Advanced Physical and Chemical Molecular Interactions","score":0.20890000462532043,"subfield":{"id":"https://openalex.org/subfields/1606","display_name":"Physical and Theoretical Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/ligand-binding-kinetics","display_name":"ligand binding kinetics","score":0.9860000014305115},{"id":"https://openalex.org/keywords/milestoning","display_name":"milestoning","score":0.8809999823570251},{"id":"https://openalex.org/keywords/beta-cyclodextrin","display_name":"\u03b2-cyclodextrin","score":0.8450000286102295},{"id":"https://openalex.org/keywords/ligand-ranking","display_name":"ligand ranking","score":0.8619999885559082},{"id":"https://openalex.org/keywords/binding-free-energy","display_name":"binding free energy","score":0.9490000009536743},{"id":"https://openalex.org/keywords/enhanced-sampling","display_name":"enhanced sampling","score":0.8989999890327454},{"id":"https://openalex.org/keywords/lead-optimization","display_name":"lead optimization","score":0.6320000290870667}],"concepts":[{"id":"https://openalex.org/C189430467","wikidata":"https://www.wikidata.org/wiki/Q7293293","display_name":"Ranking (information retrieval)","level":2,"score":0.7641210556030273},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.6387432813644409},{"id":"https://openalex.org/C148898269","wikidata":"https://www.wikidata.org/wiki/Q1108792","display_name":"Kinetics","level":2,"score":0.6233439445495605},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.619961678981781},{"id":"https://openalex.org/C164226766","wikidata":"https://www.wikidata.org/wiki/Q7293202","display_name":"Rank (graph theory)","level":2,"score":0.5995709896087646},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.5154017210006714},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5059892535209656},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4868413805961609},{"id":"https://openalex.org/C93391505","wikidata":"https://www.wikidata.org/wiki/Q658700","display_name":"Reaction rate constant","level":3,"score":0.4439229369163513},{"id":"https://openalex.org/C128747166","wikidata":"https://www.wikidata.org/wiki/Q7881414","display_name":"Umbrella sampling","level":3,"score":0.4239414632320404},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3592682182788849},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3477492928504944},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.3148498833179474},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.30009961128234863},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.16869479417800903},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.16836312413215637},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","level":1,"score":0.08444198966026306},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07370010018348694},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1016/j.bpj.2019.11.1725","doi":"https://doi.org/10.1016/j.bpj.2019.11.1725","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bpj.2019.11.1725","pdf_url":null,"source":{"id":"https://openalex.org/S98085912","display_name":"Biophysical Journal","issn_l":"0006-3495","issn":["0006-3495","1542-0086"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-2","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Biophysical Journal","raw_type":"journal-article"},{"id":"pmh:oai:escholarship.org:ark:/13030/qt5rh9v5fn","doi":null,"is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/5rh9v5fn","pdf_url":null,"source":{"id":"https://openalex.org/S4306400115","display_name":"eScholarship (California Digital Library)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":"https://openalex.org/I2801248553","host_organization_name":"California Digital Library","host_organization_lineage":["https://openalex.org/I2801248553"],"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":"Biophysical Journal, vol 118, iss 3","raw_type":"article"}],"best_oa_location":{"id":"doi:10.1016/j.bpj.2019.11.1725","doi":"https://doi.org/10.1016/j.bpj.2019.11.1725","is_oa":true,"landing_page_url":"https://doi.org/10.1016/j.bpj.2019.11.1725","pdf_url":null,"source":{"id":"https://openalex.org/S98085912","display_name":"Biophysical Journal","issn_l":"0006-3495","issn":["0006-3495","1542-0086"],"is_oa":false,"is_in_doaj":false,"is_core":true,"listed_in":["anvur-scientific","cwts-core","dongbi-a","jufo-2","ki-jl-1","medline","norway-1","poland-100","russia-white-list-2"],"host_organization":"https://openalex.org/P4310320990","host_organization_name":"Elsevier BV","host_organization_lineage":["https://openalex.org/P4310320990"],"host_organization_lineage_names":["Elsevier BV"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Biophysical Journal","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W3016343496","https://openalex.org/W2888553603","https://openalex.org/W2767492466","https://openalex.org/W2887480552","https://openalex.org/W3132759069","https://openalex.org/W3081636370","https://openalex.org/W3008279928","https://openalex.org/W2915065624","https://openalex.org/W2949259750","https://openalex.org/W2609417898"],"abstract_inverted_index":null,"counts_by_year":[{"year":2021,"cited_by_count":1}],"updated_date":"2026-10-10T09:11:00.788812","created_date":"2020-02-14T00:00:00"}