{"id":"https://openalex.org/W4306153550","doi":"https://doi.org/10.1007/s10822-022-00462-5","title":"An overview of the SAMPL8 host\u2013guest binding challenge","display_name":"An overview of the SAMPL8 host\u2013guest binding challenge","publication_year":2022,"publication_date":"2022-10-01","ids":{"openalex":"https://openalex.org/W4306153550","doi":"https://doi.org/10.1007/s10822-022-00462-5","pmid":"https://pubmed.ncbi.nlm.nih.gov/36229622"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-022-00462-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00462-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00462-5.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/s10822-022-00462-5.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5070427681","display_name":"Martin Amezcua","orcid":"https://orcid.org/0000-0002-4926-6542"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Martin Amezcua","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA"],"raw_orcid":"https://orcid.org/0000-0002-4926-6542","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015073165","display_name":"Jeffry Setiadi","orcid":"https://orcid.org/0000-0002-5976-2224"},"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"]},{"id":"https://openalex.org/I6750721","display_name":"University of Montana","ror":"https://ror.org/0078xmk34","country_code":"US","type":"education","lineage":["https://openalex.org/I6750721"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Jeffry Setiadi","raw_affiliation_strings":["Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, 92093, USA"],"raw_orcid":"https://orcid.org/0000-0002-5976-2224","affiliations":[{"raw_affiliation_string":"Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, CA, 92093, USA","institution_ids":["https://openalex.org/I6750721","https://openalex.org/I36258959"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5088783242","display_name":"Ge Yunhui","orcid":"https://orcid.org/0000-0002-3946-1440"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yunhui Ge","raw_affiliation_strings":["Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA"],"raw_orcid":"https://orcid.org/0000-0002-3946-1440","affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA","institution_ids":["https://openalex.org/I204250578"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5007496868","display_name":"David L. Mobley","orcid":"https://orcid.org/0000-0002-1083-5533"},"institutions":[{"id":"https://openalex.org/I204250578","display_name":"University of California, Irvine","ror":"https://ror.org/04gyf1771","country_code":"US","type":"education","lineage":["https://openalex.org/I204250578"]},{"id":"https://openalex.org/I4210140791","display_name":"Irvine University","ror":"https://ror.org/04ysmca02","country_code":"US","type":"education","lineage":["https://openalex.org/I4210140791"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"David L. Mobley","raw_affiliation_strings":["Department of Chemistry, University of California, Irvine, CA, 92697, USA. dmobley@mobleylab.org","Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA. dmobley@mobleylab.org","Department of Chemistry, University of California, Irvine, CA, 92697, USA"],"raw_orcid":"https://orcid.org/0000-0002-1083-5533","affiliations":[{"raw_affiliation_string":"Department of Chemistry, University of California, Irvine, CA, 92697, USA. dmobley@mobleylab.org","institution_ids":["https://openalex.org/I4210140791"]},{"raw_affiliation_string":"Department of Pharmaceutical Sciences, University of California, Irvine, CA, 92697, USA. dmobley@mobleylab.org","institution_ids":["https://openalex.org/I4210140791"]},{"raw_affiliation_string":"Department of Chemistry, University of California, Irvine, CA, 92697, USA","institution_ids":["https://openalex.org/I204250578"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5007496868"],"corresponding_institution_ids":["https://openalex.org/I204250578","https://openalex.org/I4210140791"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":15.9585,"has_fulltext":true,"cited_by_count":63,"citation_normalized_percentile":{"value":0.99524693,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":100},"biblio":{"volume":"36","issue":"10","first_page":"707","last_page":"734"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9997000098228455,"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"}},"topics":[{"id":"https://openalex.org/T10798","display_name":"Crystallography and molecular interactions","score":0.9997000098228455,"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"}},{"id":"https://openalex.org/T10683","display_name":"Mass Spectrometry Techniques and Applications","score":0.9994999766349792,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9991000294685364,"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/cavitand","display_name":"Cavitand","score":0.8284085988998413},{"id":"https://openalex.org/keywords/binding-affinities","display_name":"Binding affinities","score":0.5747975707054138},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.46646440029144287},{"id":"https://openalex.org/keywords/force-field","display_name":"Force field (fiction)","score":0.4609634578227997},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.4509364068508148},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.4481281340122223},{"id":"https://openalex.org/keywords/binding-potential","display_name":"Binding potential","score":0.432728111743927},{"id":"https://openalex.org/keywords/cucurbituril","display_name":"Cucurbituril","score":0.4305693507194519},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.37264275550842285},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3097262978553772},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.1768457591533661},{"id":"https://openalex.org/keywords/supramolecular-chemistry","display_name":"Supramolecular chemistry","score":0.11619797348976135}],"concepts":[{"id":"https://openalex.org/C69169829","wikidata":"https://www.wikidata.org/wiki/Q3663992","display_name":"Cavitand","level":4,"score":0.8284085988998413},{"id":"https://openalex.org/C3018795828","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Binding affinities","level":3,"score":0.5747975707054138},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.46646440029144287},{"id":"https://openalex.org/C10803110","wikidata":"https://www.wikidata.org/wiki/Q1341441","display_name":"Force field (fiction)","level":2,"score":0.4609634578227997},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.4509364068508148},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.4481281340122223},{"id":"https://openalex.org/C60592354","wikidata":"https://www.wikidata.org/wiki/Q4914018","display_name":"Binding potential","level":3,"score":0.432728111743927},{"id":"https://openalex.org/C83730648","wikidata":"https://www.wikidata.org/wiki/Q59849010","display_name":"Cucurbituril","level":4,"score":0.4305693507194519},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.37264275550842285},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3097262978553772},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.1768457591533661},{"id":"https://openalex.org/C93275456","wikidata":"https://www.wikidata.org/wiki/Q756449","display_name":"Supramolecular chemistry","level":3,"score":0.11619797348976135},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004364","descriptor_name":"Pharmaceutical Preparations","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004988","descriptor_name":"Ethers, Cyclic","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D004988","descriptor_name":"Ethers, Cyclic","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":"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":"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":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":true},{"descriptor_ui":"D012118","descriptor_name":"Resorcinols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012118","descriptor_name":"Resorcinols","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012189","descriptor_name":"Retrospective Studies","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":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D056004","descriptor_name":"Molecular Dynamics Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":4,"locations":[{"id":"doi:10.1007/s10822-022-00462-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00462-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00462-5.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:36229622","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/36229622","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:escholarship.org:ark:/13030/qt6tg9962k","is_oa":true,"landing_page_url":"https://escholarship.org/uc/item/6tg9962k","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 10","raw_type":"article"},{"id":"pmh:oai:pubmedcentral.nih.gov:9596595","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/9596595","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":"J Comput Aided Mol Des","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-022-00462-5","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-022-00462-5","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-022-00462-5.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":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.5699999928474426}],"awards":[{"id":"https://openalex.org/G1060914766","display_name":null,"funder_award_id":"R01GM124270","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G8851318619","display_name":null,"funder_award_id":"R01 GM124270","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"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"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4306153550.pdf","grobid_xml":"https://content.openalex.org/works/W4306153550.grobid-xml"},"referenced_works_count":106,"referenced_works":["https://openalex.org/W1965762256","https://openalex.org/W1966363041","https://openalex.org/W1969189143","https://openalex.org/W1971493096","https://openalex.org/W1976161355","https://openalex.org/W1976499671","https://openalex.org/W1978189250","https://openalex.org/W1981225934","https://openalex.org/W1982206624","https://openalex.org/W1987052717","https://openalex.org/W1993626025","https://openalex.org/W1993765343","https://openalex.org/W1994941561","https://openalex.org/W1995152253","https://openalex.org/W2004384558","https://openalex.org/W2004978525","https://openalex.org/W2008792691","https://openalex.org/W2013870051","https://openalex.org/W2021827099","https://openalex.org/W2024216557","https://openalex.org/W2024726841","https://openalex.org/W2024762727","https://openalex.org/W2035687084","https://openalex.org/W2037535298","https://openalex.org/W2037652551","https://openalex.org/W2041726179","https://openalex.org/W2049362344","https://openalex.org/W2051434435","https://openalex.org/W2060433756","https://openalex.org/W2064105358","https://openalex.org/W2064414576","https://openalex.org/W2067174909","https://openalex.org/W2070753604","https://openalex.org/W2072604508","https://openalex.org/W2072683434","https://openalex.org/W2075093176","https://openalex.org/W2075720910","https://openalex.org/W2081645999","https://openalex.org/W2083518522","https://openalex.org/W2087271871","https://openalex.org/W2088396668","https://openalex.org/W2094997513","https://openalex.org/W2096747776","https://openalex.org/W2114227821","https://openalex.org/W2128276019","https://openalex.org/W2128494768","https://openalex.org/W2132349343","https://openalex.org/W2138434873","https://openalex.org/W2147993766","https://openalex.org/W2154670681","https://openalex.org/W2159010139","https://openalex.org/W2167575268","https://openalex.org/W2203816174","https://openalex.org/W2317136863","https://openalex.org/W2320534486","https://openalex.org/W2345688123","https://openalex.org/W2412116265","https://openalex.org/W2480023505","https://openalex.org/W2489892882","https://openalex.org/W2492804765","https://openalex.org/W2520216871","https://openalex.org/W2523906298","https://openalex.org/W2554947919","https://openalex.org/W2560915683","https://openalex.org/W2568862887","https://openalex.org/W2597025763","https://openalex.org/W2607560340","https://openalex.org/W2624514819","https://openalex.org/W2730519791","https://openalex.org/W2734617364","https://openalex.org/W2757663759","https://openalex.org/W2805193610","https://openalex.org/W2884391375","https://openalex.org/W2896002068","https://openalex.org/W2914274892","https://openalex.org/W2945438527","https://openalex.org/W2951039542","https://openalex.org/W2952635193","https://openalex.org/W2979514608","https://openalex.org/W2979798550","https://openalex.org/W3004098428","https://openalex.org/W3006105074","https://openalex.org/W3010937400","https://openalex.org/W3011531262","https://openalex.org/W3027827456","https://openalex.org/W3089188177","https://openalex.org/W3092027435","https://openalex.org/W3095099881","https://openalex.org/W3095546116","https://openalex.org/W3102857112","https://openalex.org/W3105581675","https://openalex.org/W3108159789","https://openalex.org/W3110124038","https://openalex.org/W3113235744","https://openalex.org/W3119802370","https://openalex.org/W3123205007","https://openalex.org/W3158962598","https://openalex.org/W3164454118","https://openalex.org/W3177614452","https://openalex.org/W3179799065","https://openalex.org/W3187433942","https://openalex.org/W3206107393","https://openalex.org/W3215536845","https://openalex.org/W4205371354","https://openalex.org/W4211166631","https://openalex.org/W4294992949"],"related_works":["https://openalex.org/W1975593818","https://openalex.org/W12557990","https://openalex.org/W4211116147","https://openalex.org/W2082226917","https://openalex.org/W74314877","https://openalex.org/W2166666039","https://openalex.org/W1969212269","https://openalex.org/W4309619170","https://openalex.org/W2116386426","https://openalex.org/W1988422944"],"abstract_inverted_index":{"The":[0,75,216],"SAMPL":[1,130],"series":[2,61,97],"of":[3,20,37,62,65,98,110,114,157,229,235],"challenges":[4],"aim":[5],"to":[6,23,95,140,145,149,162,177,240,250],"focus":[7],"the":[8,35,38,56,150,184,191,196,233],"community":[9],"on":[10,34,50,118,160,255],"specific":[11],"modeling":[12],"challenges,":[13],"while":[14,205],"testing":[15],"and":[16,67,121,133],"hopefully":[17],"driving":[18],"progress":[19],"computational":[21],"methods":[22],"help":[24,251],"guide":[25],"pharmaceutical":[26],"drug":[27],"discovery.":[28],"In":[29,183],"this":[30],"study,":[31],"we":[32,135],"report":[33],"results":[36],"SAMPL8":[39,48],"host-guest":[40,52],"blind":[41],"challenge":[42],"for":[43,225],"predicting":[44],"absolute":[45],"binding":[46,94,151,161,237],"affinities.":[47],"focused":[49],"two":[51,70],"datasets,":[53],"one":[54,138],"involving":[55,69],"cucurbituril":[57],"CB8":[58],"(with":[59],"a":[60,79,89,96,106,171,178],"common":[63],"drugs":[64],"abuse)":[66],"another":[68,206],"different":[71],"Gibb":[72],"deep-cavity":[73],"cavitands.":[74],"latter":[76],"dataset":[77],"involved":[78],"previously":[80],"featured":[81],"deep":[82],"cavity":[83],"cavitand":[84,185],"(TEMOA)":[85],"as":[86,88],"well":[87,169],"new":[90],"variant":[91],"(TEETOA),":[92],"both":[93],"relatively":[99],"rigid":[100],"fragment-like":[101],"guests.":[102],"Challenge":[103],"participants":[104],"employed":[105],"reasonably":[107],"wide":[108],"variety":[109],"methods,":[111],"though":[112],"many":[113],"these":[115,163,256],"were":[116],"based":[117],"molecular":[119],"simulations,":[120],"predictive":[122],"accuracy":[123,143],"was":[124,144,170],"mixed.":[125],"As":[126],"in":[127],"some":[128],"previous":[129],"iterations":[131],"(SAMPL6":[132],"SAMPL7),":[134],"found":[136],"that":[137],"approach":[139,166,174,208],"achieve":[141],"greater":[142],"apply":[146],"empirical":[147],"corrections":[148],"free":[152,238],"energy":[153],"predictions,":[154],"taking":[155],"advantage":[156],"prior":[158],"data":[159],"hosts.":[164],"Another":[165],"which":[167],"performed":[168],"hybrid":[172],"MD-based":[173],"with":[175,199],"reweighting":[176],"force":[179,193],"matched":[180],"QM":[181],"potential.":[182],"challenge,":[186],"an":[187],"alchemical":[188,207],"method":[189],"using":[190],"AMOEBA-polarizable":[192],"field":[194],"achieved":[195],"best":[197],"success":[198],"RMSE":[200,211],"less":[201,212],"than":[202,213],"1":[203],"kcal/mol,":[204],"(ATM/GAFF2-AM1BCC/TIP3P/HREM)":[209],"had":[210],"1.75":[214],"kcal/mol.":[215],"work":[217],"discussed":[218],"here":[219],"also":[220],"highlights":[221],"several":[222],"important":[223],"lessons;":[224],"example,":[226],"retrospective":[227],"studies":[228,254],"reference":[230],"calculations":[231],"demonstrate":[232],"sensitivity":[234],"predicted":[236],"energies":[239],"ethyl":[241],"group":[242],"sampling":[243],"and/or":[244],"guest":[245],"starting":[246],"pose,":[247],"providing":[248],"guidance":[249],"improve":[252],"future":[253],"systems.":[257]},"counts_by_year":[{"year":2026,"cited_by_count":7},{"year":2025,"cited_by_count":14},{"year":2024,"cited_by_count":17},{"year":2023,"cited_by_count":23},{"year":2022,"cited_by_count":2}],"updated_date":"2026-06-25T06:16:34.145877","created_date":"2025-10-10T00:00:00"}