{"id":"https://openalex.org/W4213436311","doi":"https://doi.org/10.1007/s10822-021-00433-2","title":"Benchmarking ensemble docking methods in D3R Grand Challenge 4","display_name":"Benchmarking ensemble docking methods in D3R Grand Challenge 4","publication_year":2022,"publication_date":"2022-02-01","ids":{"openalex":"https://openalex.org/W4213436311","doi":"https://doi.org/10.1007/s10822-021-00433-2","pmid":"https://pubmed.ncbi.nlm.nih.gov/35199221"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-021-00433-2","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00433-2","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00433-2.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00433-2.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5027029207","display_name":"Jessie L. Gan","orcid":"https://orcid.org/0000-0002-9053-2064"},"institutions":[{"id":"https://openalex.org/I122411786","display_name":"California Institute of Technology","ror":"https://ror.org/05dxps055","country_code":"US","type":"education","lineage":["https://openalex.org/I122411786"]},{"id":"https://openalex.org/I4210129273","display_name":"Jewish Family Service of San Diego","ror":"https://ror.org/03rkvna13","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210129273"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jessie Low Gan","raw_affiliation_strings":["California Institute of Technology, Pasadena, CA, 91125, USA","San Diego Jewish Academy, San Diego, 92130, CA, USA","California Institute of Technology, Pasadena, USA","San Diego Jewish Academy, San Diego, USA"],"affiliations":[{"raw_affiliation_string":"California Institute of Technology, Pasadena, CA, 91125, USA","institution_ids":["https://openalex.org/I122411786"]},{"raw_affiliation_string":"San Diego Jewish Academy, San Diego, 92130, CA, USA","institution_ids":["https://openalex.org/I4210129273"]},{"raw_affiliation_string":"California Institute of Technology, Pasadena, USA","institution_ids":["https://openalex.org/I122411786"]},{"raw_affiliation_string":"San Diego Jewish Academy, San Diego, USA","institution_ids":["https://openalex.org/I4210129273"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100780530","display_name":"Dhruv Kumar","orcid":"https://orcid.org/0000-0002-0791-0977"},"institutions":[{"id":"https://openalex.org/I4210100374","display_name":"Rancho BioSciences (United States)","ror":"https://ror.org/0114vcr39","country_code":"US","type":"company","lineage":["https://openalex.org/I4210100374"]},{"id":"https://openalex.org/I95457486","display_name":"University of California, Berkeley","ror":"https://ror.org/01an7q238","country_code":"US","type":"education","lineage":["https://openalex.org/I95457486"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Dhruv Kumar","raw_affiliation_strings":["Rancho Bernardo High School, San Diego, CA, 92128, USA","University of California Berkeley, Berkeley, CA, USA","University of California Berkeley, Berkeley, USA","Rancho Bernardo High School, San Diego, USA"],"affiliations":[{"raw_affiliation_string":"Rancho Bernardo High School, San Diego, CA, 92128, USA","institution_ids":["https://openalex.org/I4210100374"]},{"raw_affiliation_string":"University of California Berkeley, Berkeley, CA, USA","institution_ids":["https://openalex.org/I95457486"]},{"raw_affiliation_string":"University of California Berkeley, Berkeley, USA","institution_ids":["https://openalex.org/I95457486"]},{"raw_affiliation_string":"Rancho Bernardo High School, San Diego, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5102773192","display_name":"Cynthia Chen","orcid":"https://orcid.org/0000-0003-4604-2241"},"institutions":[{"id":"https://openalex.org/I122411786","display_name":"California Institute of Technology","ror":"https://ror.org/05dxps055","country_code":"US","type":"education","lineage":["https://openalex.org/I122411786"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Cynthia Chen","raw_affiliation_strings":["California Institute of Technology, Pasadena, CA, 91125, USA","Canyon Crest Academy, San Diego, CA, 92130, USA","Canyon Crest Academy, San Diego, USA","California Institute of Technology, Pasadena, USA"],"affiliations":[{"raw_affiliation_string":"California Institute of Technology, Pasadena, CA, 91125, USA","institution_ids":["https://openalex.org/I122411786"]},{"raw_affiliation_string":"Canyon Crest Academy, San Diego, CA, 92130, USA","institution_ids":[]},{"raw_affiliation_string":"Canyon Crest Academy, San Diego, USA","institution_ids":[]},{"raw_affiliation_string":"California Institute of Technology, Pasadena, USA","institution_ids":["https://openalex.org/I122411786"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5077295852","display_name":"Bryn C. Taylor","orcid":"https://orcid.org/0000-0002-4957-5417"},"institutions":[{"id":"https://openalex.org/I137982388","display_name":"Janssen (Belgium)","ror":"https://ror.org/04yzcpd71","country_code":"BE","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]},{"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"]},{"id":"https://openalex.org/I4210151386","display_name":"Janssen (United States)","ror":"https://ror.org/05af73403","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522","https://openalex.org/I4210151386"]}],"countries":["BE","US"],"is_corresponding":false,"raw_author_name":"Bryn C. Taylor","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA","Discovery Sciences, Janssen Research and Development, San Diego, CA, 92121, USA","Discovery Sciences, Janssen Research and Development, San Diego, USA","Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, San Diego, CA, 92121, USA","institution_ids":["https://openalex.org/I137982388","https://openalex.org/I4210151386"]},{"raw_affiliation_string":"Discovery Sciences, Janssen Research and Development, San Diego, USA","institution_ids":["https://openalex.org/I4210151386"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, 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"},"institutions":[{"id":"https://openalex.org/I180670191","display_name":"University of California, San Francisco","ror":"https://ror.org/043mz5j54","country_code":"US","type":"education","lineage":["https://openalex.org/I180670191"]},{"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 R. Jagger","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA, 94158, USA","Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA","Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, USA","Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, USA"],"affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, CA, 94158, USA","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California San Francisco, San Francisco, USA","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081468273","display_name":"Rommie E. Amaro","orcid":null},"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":true,"raw_author_name":"Rommie E. Amaro","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA. ramaro@ucsd.edu","Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, USA"],"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, CA, 92093, USA. ramaro@ucsd.edu","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of California San Diego, La Jolla, USA","institution_ids":["https://openalex.org/I36258959"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5085406263","display_name":"Christopher T. Lee","orcid":"https://orcid.org/0000-0002-0670-2308"},"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":true,"raw_author_name":"Christopher T. Lee","raw_affiliation_strings":["Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA, 92093, USA. ctlee@ucsd.edu","Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, USA"],"affiliations":[{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, CA, 92093, USA. ctlee@ucsd.edu","institution_ids":["https://openalex.org/I36258959"]},{"raw_affiliation_string":"Department of Mechanical and Aerospace Engineering, University of California San Diego, La Jolla, USA","institution_ids":["https://openalex.org/I36258959"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5081468273","https://openalex.org/A5085406263"],"corresponding_institution_ids":["https://openalex.org/I36258959"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":0.6034,"has_fulltext":true,"cited_by_count":7,"citation_normalized_percentile":{"value":0.68938678,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":100},"biblio":{"volume":"36","issue":"2","first_page":"87","last_page":"99"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994999766349792,"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":0.9994999766349792,"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/T11016","display_name":"Monoclonal and Polyclonal Antibodies Research","score":0.9979000091552734,"subfield":{"id":"https://openalex.org/subfields/2741","display_name":"Radiology, Nuclear Medicine and Imaging"},"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/T12576","display_name":"vaccines and immunoinformatics approaches","score":0.9966999888420105,"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/virtual-screening","display_name":"Virtual screening","score":0.8423128128051758},{"id":"https://openalex.org/keywords/docking","display_name":"Docking (animal)","score":0.6276786923408508},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6216763854026794},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5759015679359436},{"id":"https://openalex.org/keywords/benchmarking","display_name":"Benchmarking","score":0.5122289061546326},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.5101307034492493},{"id":"https://openalex.org/keywords/grand-challenges","display_name":"Grand Challenges","score":0.5009667873382568},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3861698806285858},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.33520567417144775},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.28442418575286865},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.17205074429512024},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13904643058776855}],"concepts":[{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.8423128128051758},{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.6276786923408508},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6216763854026794},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5759015679359436},{"id":"https://openalex.org/C86251818","wikidata":"https://www.wikidata.org/wiki/Q816754","display_name":"Benchmarking","level":2,"score":0.5122289061546326},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.5101307034492493},{"id":"https://openalex.org/C2777362162","wikidata":"https://www.wikidata.org/wiki/Q5594431","display_name":"Grand Challenges","level":2,"score":0.5009667873382568},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3861698806285858},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.33520567417144775},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.28442418575286865},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.17205074429512024},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13904643058776855},{"id":"https://openalex.org/C144133560","wikidata":"https://www.wikidata.org/wiki/Q4830453","display_name":"Business","level":0,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0},{"id":"https://openalex.org/C162853370","wikidata":"https://www.wikidata.org/wiki/Q39809","display_name":"Marketing","level":1,"score":0.0},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002648","descriptor_name":"Child","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002648","descriptor_name":"Child","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D002648","descriptor_name":"Child","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":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019985","descriptor_name":"Benchmarking","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":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":7,"locations":[{"id":"doi:10.1007/s10822-021-00433-2","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00433-2","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00433-2.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:35199221","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/35199221","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:authors.library.caltech.edu:105837","is_oa":true,"landing_page_url":"https://authors.library.caltech.edu/105837/","pdf_url":null,"source":{"id":"https://openalex.org/S4306402161","display_name":"CaltechAUTHORS (California Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I122411786","host_organization_name":"California Institute of Technology","host_organization_lineage":["https://openalex.org/I122411786"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by-nd","license_id":"https://openalex.org/licenses/cc-by-nd","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Article"},{"id":"pmh:oai:authors.library.caltech.edu:113823","is_oa":true,"landing_page_url":"https://resolver.caltech.edu/CaltechAUTHORS:20220309-676548000","pdf_url":null,"source":{"id":"https://openalex.org/S4306402161","display_name":"CaltechAUTHORS (California Institute of Technology)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I122411786","host_organization_name":"California Institute of Technology","host_organization_lineage":["https://openalex.org/I122411786"],"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":"","raw_type":"Article"},{"id":"pmh:ark:/13030/qt8333t2h5","is_oa":false,"landing_page_url":null,"pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":null},{"id":"pmh:oai:escholarship.org:ark:/13030/qt8333t2h5","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/8333t2h5","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,"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","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Computer-Aided Molecular Design, vol 36, iss 2","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:8907095","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/8907095","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-021-00433-2","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-021-00433-2","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-021-00433-2.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","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":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G18545525","display_name":null,"funder_award_id":"TG-CHE060073","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G3376445288","display_name":null,"funder_award_id":"XSEDE","funder_id":"https://openalex.org/F4320337393","funder_display_name":"Division of Chemistry"},{"id":"https://openalex.org/G4486666216","display_name":null,"funder_award_id":"P41-GM103426","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G6894402473","display_name":null,"funder_award_id":"Fellowship","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"},{"id":"https://openalex.org/G7199578972","display_name":null,"funder_award_id":"GM103426","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G7982897390","display_name":null,"funder_award_id":"P41-GM103426","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G848032724","display_name":null,"funder_award_id":"Science","funder_id":"https://openalex.org/F4320306076","funder_display_name":"National Science Foundation"}],"funders":[{"id":"https://openalex.org/F4320306076","display_name":"National Science Foundation","ror":"https://ror.org/021nxhr62"},{"id":"https://openalex.org/F4320309331","display_name":"Hartwell Foundation","ror":"https://ror.org/038cgyc59"},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337393","display_name":"Division of Chemistry","ror":"https://ror.org/01ar8dr59"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4213436311.pdf","grobid_xml":"https://content.openalex.org/works/W4213436311.grobid-xml"},"referenced_works_count":83,"referenced_works":["https://openalex.org/W1798411022","https://openalex.org/W1969189143","https://openalex.org/W1976161355","https://openalex.org/W1977173978","https://openalex.org/W1977556410","https://openalex.org/W1985514943","https://openalex.org/W1985588649","https://openalex.org/W1986009775","https://openalex.org/W1992808181","https://openalex.org/W2004607866","https://openalex.org/W2007218072","https://openalex.org/W2009423060","https://openalex.org/W2011301426","https://openalex.org/W2015461838","https://openalex.org/W2015706886","https://openalex.org/W2019732485","https://openalex.org/W2029667189","https://openalex.org/W2031168104","https://openalex.org/W2031390939","https://openalex.org/W2031928292","https://openalex.org/W2032481888","https://openalex.org/W2033882981","https://openalex.org/W2037535298","https://openalex.org/W2038542598","https://openalex.org/W2056211671","https://openalex.org/W2069530087","https://openalex.org/W2071777829","https://openalex.org/W2072180710","https://openalex.org/W2072683434","https://openalex.org/W2080508088","https://openalex.org/W2086358466","https://openalex.org/W2096929343","https://openalex.org/W2102377211","https://openalex.org/W2104235383","https://openalex.org/W2106140689","https://openalex.org/W2108768863","https://openalex.org/W2112101018","https://openalex.org/W2112411768","https://openalex.org/W2123529526","https://openalex.org/W2125828540","https://openalex.org/W2126103216","https://openalex.org/W2126798669","https://openalex.org/W2127290087","https://openalex.org/W2130479394","https://openalex.org/W2143592395","https://openalex.org/W2145722722","https://openalex.org/W2147988069","https://openalex.org/W2147993766","https://openalex.org/W2161134038","https://openalex.org/W2163915395","https://openalex.org/W2165779834","https://openalex.org/W2166550586","https://openalex.org/W2176516200","https://openalex.org/W2226825552","https://openalex.org/W2252661420","https://openalex.org/W2292301738","https://openalex.org/W2311078281","https://openalex.org/W2327581403","https://openalex.org/W2330799739","https://openalex.org/W2415990864","https://openalex.org/W2522254499","https://openalex.org/W2527541313","https://openalex.org/W2578119541","https://openalex.org/W2750193626","https://openalex.org/W2765471613","https://openalex.org/W2774738748","https://openalex.org/W2794208617","https://openalex.org/W2794774007","https://openalex.org/W2886146188","https://openalex.org/W2910318997","https://openalex.org/W2913359477","https://openalex.org/W2921473648","https://openalex.org/W2964917500","https://openalex.org/W2982890112","https://openalex.org/W2984088967","https://openalex.org/W3002363522","https://openalex.org/W3003257820","https://openalex.org/W3005009369","https://openalex.org/W3100810942","https://openalex.org/W3201539868","https://openalex.org/W4205778870","https://openalex.org/W4210388672","https://openalex.org/W6926494432"],"related_works":["https://openalex.org/W4238897586","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2773493604","https://openalex.org/W2269591907","https://openalex.org/W2027065525","https://openalex.org/W2336040088","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"The":[0],"discovery":[1,40],"of":[2,119,129,158,218,232],"new":[3],"drugs":[4],"is":[5,187],"a":[6,87,117,172,188,225],"time":[7],"consuming":[8],"and":[9,79,100,123,194,228],"expensive":[10,28],"process.":[11],"Methods":[12],"such":[13,54,200],"as":[14,55,201],"virtual":[15],"screening,":[16],"which":[17],"can":[18],"filter":[19],"out":[20],"ineffective":[21],"compounds":[22],"from":[23],"drug":[24,39,239],"libraries":[25],"prior":[26],"to":[27,46,68,92,102,109,112,204,206],"experimental":[29],"study,":[30],"have":[31,61],"become":[32],"popular":[33],"research":[34],"topics.":[35],"As":[36],"the":[37,48,56,70,127,143,156,168,208,216,230],"computational":[38,238],"community":[41],"has":[42,214],"grown,":[43],"in":[44,51,132,237],"order":[45],"benchmark":[47],"various":[49],"advances":[50],"methodology,":[52],"organizations":[53],"Drug":[57],"Design":[58],"Data":[59],"Resource":[60],"begun":[62],"hosting":[63],"blinded":[64],"grand":[65],"challenges":[66,85],"seeking":[67],"identify":[69],"best":[71],"methods":[72,199],"for":[73,90,142,151,191,235],"ligand":[74,76,139,163],"pose-prediction,":[75],"affinity":[77,140,164],"ranking,":[78],"free":[80],"energy":[81],"calculations.":[82],"Such":[83],"open":[84],"offer":[86],"unique":[88],"opportunity":[89],"researchers":[91],"partner":[93],"with":[94,177,210,224],"junior":[95],"students":[96,122,221],"(e.g.,":[97],"high":[98,120,219],"school":[99,220],"undergraduate)":[101],"validate":[103],"basic":[104],"yet":[105],"fundamental":[106],"hypotheses":[107],"considered":[108],"be":[110],"uninteresting":[111],"domain":[113],"experts.":[114],"Here,":[115],"we,":[116],"group":[118],"school-aged":[121],"their":[124],"mentors,":[125],"present":[126],"results":[128],"our":[130],"participation":[131],"Grand":[133],"Challenge":[134],"4":[135],"where":[136],"we":[137,166,195],"predicted":[138],"rankings":[141],"Cathepsin":[144,185],"S":[145,186],"protease,":[146],"an":[147],"important":[148],"protein":[149],"target":[150,190],"autoimmune":[152],"diseases.":[153],"To":[154],"investigate":[155],"effect":[157],"incorporating":[159],"receptor":[160,180],"dynamics":[161],"on":[162],"rankings,":[165],"employed":[167],"Relaxed":[169],"Complex":[170],"Scheme,":[171],"molecular":[173,178,192],"docking":[174,193,203],"method":[175],"paired":[176],"dynamics-generated":[179],"conformations.":[181],"We":[182],"found":[183],"that":[184],"difficult":[189],"explore":[196],"some":[197],"advanced":[198],"distance-restrained":[202],"try":[205],"improve":[207],"correlation":[209],"experiments.":[211],"This":[212],"project":[213],"exemplified":[215],"capabilities":[217],"when":[222],"supported":[223],"rigorous":[226],"curriculum,":[227],"demonstrates":[229],"value":[231],"community-driven":[233],"competitions":[234],"beginners":[236],"discovery.":[240]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1}],"updated_date":"2026-04-10T15:06:20.359241","created_date":"2025-10-10T00:00:00"}