{"id":"https://openalex.org/W2942963152","doi":"https://doi.org/10.1007/s10822-019-00203-1","title":"Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen","display_name":"Complex macrocycle exploration: parallel, heuristic, and constraint-based conformer generation using ForceGen","publication_year":2019,"publication_date":"2019-05-03","ids":{"openalex":"https://openalex.org/W2942963152","doi":"https://doi.org/10.1007/s10822-019-00203-1","mag":"2942963152","pmid":"https://pubmed.ncbi.nlm.nih.gov/31054028"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-019-00203-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00203-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00203-1.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/s10822-019-00203-1.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5005430934","display_name":"Ajay N. Jain","orcid":"https://orcid.org/0000-0003-4641-8501"},"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"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Ajay N. Jain","raw_affiliation_strings":["Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, USA. ajain@jainlab.org","Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, USA"],"raw_orcid":"https://orcid.org/0000-0003-4641-8501","affiliations":[{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, USA. ajain@jainlab.org","institution_ids":["https://openalex.org/I180670191"]},{"raw_affiliation_string":"Department of Bioengineering and Therapeutic Sciences, University of California, San Francisco, USA","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014710862","display_name":"Ann E. Cleves","orcid":"https://orcid.org/0000-0002-1622-2770"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Ann E. Cleves","raw_affiliation_strings":["Applied Science, BioPharmics LLC, Santa Rosa, CA, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Applied Science, BioPharmics LLC, Santa Rosa, CA, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5043809554","display_name":"Qi Gao","orcid":"https://orcid.org/0000-0001-5425-2471"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Qi Gao","raw_affiliation_strings":["Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100411525","display_name":"Xiao Wang","orcid":"https://orcid.org/0000-0003-3238-5366"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Xiao Wang","raw_affiliation_strings":["Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5100679212","display_name":"Yizhou Liu","orcid":"https://orcid.org/0000-0002-1396-922X"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]},{"id":"https://openalex.org/I180857899","display_name":"Pfizer (United States)","ror":"https://ror.org/01xdqrp08","country_code":"US","type":"company","lineage":["https://openalex.org/I180857899"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Yizhou Liu","raw_affiliation_strings":["Analytical Research and Development, Pfizer Inc., Groton, CT, USA","Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Analytical Research and Development, Pfizer Inc., Groton, CT, USA","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5027788085","display_name":"Edward C. Sherer","orcid":"https://orcid.org/0000-0001-8178-9186"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Edward C. Sherer","raw_affiliation_strings":["Modeling and Informatics, Merck & Co., Inc., Kenilworth, NJ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Modeling and Informatics, Merck & Co., Inc., Kenilworth, NJ, USA","institution_ids":["https://openalex.org/I1285764155"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5088374801","display_name":"Mikhail Reibarkh","orcid":"https://orcid.org/0000-0002-6589-707X"},"institutions":[{"id":"https://openalex.org/I1285764155","display_name":"Merck & Co., Inc., Rahway, NJ, USA (United States)","ror":"https://ror.org/02891sr49","country_code":"US","type":"company","lineage":["https://openalex.org/I1285764155"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Mikhail Y. Reibarkh","raw_affiliation_strings":["Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA. mikhail_reibarkh@merck.com","Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA. mikhail_reibarkh@merck.com","institution_ids":["https://openalex.org/I1285764155"]},{"raw_affiliation_string":"Process Research and Development, Merck & Co., Inc., Kenilworth, NJ, USA","institution_ids":["https://openalex.org/I1285764155"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":7,"corresponding_author_ids":["https://openalex.org/A5005430934"],"corresponding_institution_ids":["https://openalex.org/I180670191"],"apc_list":{"value":2890,"currency":"EUR","value_usd":3690},"apc_paid":{"value":2890,"currency":"EUR","value_usd":3690},"fwci":2.1105,"has_fulltext":true,"cited_by_count":41,"citation_normalized_percentile":{"value":0.87331085,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":96,"max":99},"biblio":{"volume":"33","issue":"6","first_page":"531","last_page":"558"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9926999807357788,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},"topics":[{"id":"https://openalex.org/T11948","display_name":"Machine Learning in Materials Science","score":0.9926999807357788,"subfield":{"id":"https://openalex.org/subfields/2505","display_name":"Materials Chemistry"},"field":{"id":"https://openalex.org/fields/25","display_name":"Materials Science"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T10044","display_name":"Protein Structure and Dynamics","score":0.9901999831199646,"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":0.9740999937057495,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/benchmark","display_name":"Benchmark (surveying)","score":0.5932294130325317},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5888754725456238},{"id":"https://openalex.org/keywords/hydrogen-bond","display_name":"Hydrogen bond","score":0.5400283336639404},{"id":"https://openalex.org/keywords/heuristic","display_name":"Heuristic","score":0.5040258765220642},{"id":"https://openalex.org/keywords/conformational-isomerism","display_name":"Conformational isomerism","score":0.47234880924224854},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.420870840549469},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.39873406291007996},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.3826126158237457},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.20659220218658447}],"concepts":[{"id":"https://openalex.org/C185798385","wikidata":"https://www.wikidata.org/wiki/Q1161707","display_name":"Benchmark (surveying)","level":2,"score":0.5932294130325317},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5888754725456238},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.5400283336639404},{"id":"https://openalex.org/C173801870","wikidata":"https://www.wikidata.org/wiki/Q201413","display_name":"Heuristic","level":2,"score":0.5040258765220642},{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.47234880924224854},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.420870840549469},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.39873406291007996},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.3826126158237457},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.20659220218658447},{"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/C13280743","wikidata":"https://www.wikidata.org/wiki/Q131089","display_name":"Geodesy","level":1,"score":0.0},{"id":"https://openalex.org/C205649164","wikidata":"https://www.wikidata.org/wiki/Q1071","display_name":"Geography","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000066506","descriptor_name":"Heuristics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006860","descriptor_name":"Hydrogen Bonding","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":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D009682","descriptor_name":"Magnetic Resonance Spectroscopy","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010455","descriptor_name":"Peptides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D010456","descriptor_name":"Peptides, Cyclic","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047028","descriptor_name":"Macrocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047028","descriptor_name":"Macrocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D047028","descriptor_name":"Macrocyclic Compounds","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1007/s10822-019-00203-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00203-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00203-1.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:31054028","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/31054028","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:ark:/13030/qt61b0s639","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/qt61b0s639","is_oa":false,"landing_page_url":"https://escholarship.org/uc/item/61b0s639","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":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of computer-aided molecular design, vol 33, iss 6","raw_type":"article"},{"id":"pmh:oai:europepmc.org:5554743","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/6554267","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"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":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1007/s10822-019-00203-1","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-019-00203-1","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-019-00203-1.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":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2942963152.pdf","grobid_xml":"https://content.openalex.org/works/W2942963152.grobid-xml"},"referenced_works_count":43,"referenced_works":["https://openalex.org/W199186236","https://openalex.org/W1582520000","https://openalex.org/W1971572370","https://openalex.org/W1986160001","https://openalex.org/W1988219803","https://openalex.org/W1992379520","https://openalex.org/W1995850373","https://openalex.org/W2007759229","https://openalex.org/W2015770960","https://openalex.org/W2017251721","https://openalex.org/W2018181237","https://openalex.org/W2026692111","https://openalex.org/W2039485495","https://openalex.org/W2071579644","https://openalex.org/W2072777270","https://openalex.org/W2073010269","https://openalex.org/W2078145018","https://openalex.org/W2078374001","https://openalex.org/W2086006639","https://openalex.org/W2094278785","https://openalex.org/W2114296842","https://openalex.org/W2121853844","https://openalex.org/W2140231399","https://openalex.org/W2141361007","https://openalex.org/W2144571979","https://openalex.org/W2145243474","https://openalex.org/W2147421370","https://openalex.org/W2166114438","https://openalex.org/W2186110136","https://openalex.org/W2244785476","https://openalex.org/W2473618562","https://openalex.org/W2484160537","https://openalex.org/W2521718525","https://openalex.org/W2558999090","https://openalex.org/W2596982648","https://openalex.org/W2604990227","https://openalex.org/W2739232261","https://openalex.org/W2761273232","https://openalex.org/W2773080986","https://openalex.org/W2797220725","https://openalex.org/W2802186587","https://openalex.org/W2892816095","https://openalex.org/W2905520504"],"related_works":["https://openalex.org/W2023789927","https://openalex.org/W2470852394","https://openalex.org/W1970871293","https://openalex.org/W2064112501","https://openalex.org/W2030337502","https://openalex.org/W2583403582","https://openalex.org/W2028598583","https://openalex.org/W2009302919","https://openalex.org/W2996504577","https://openalex.org/W2318573229"],"abstract_inverted_index":{"ForceGen":[0,28,104],"is":[1,29,253,267],"a":[2,43,131,148,268],"template-free,":[3],"non-stochastic":[4],"approach":[5,123],"for":[6,15,64,110,135,197],"2D":[7],"to":[8,186,193,207,227,271],"3D":[9],"structure":[10],"generation":[11],"and":[12,21,32,76,98,154,169,189,231],"conformational":[13,24,209,213,248],"elaboration":[14],"small":[16],"molecules,":[17],"including":[18,62],"both":[19,30],"non-macrocycles":[20],"macrocycles.":[22],"For":[23,258],"search":[25,152,210],"of":[26,38,49,83,90,95,101,173,204,216,223,263],"non-macrocycles,":[27],"faster":[31],"more":[33,259],"accurate":[34,212],"than":[35,117],"the":[36,56,138,162],"best":[37],"all":[39,118,136],"tested":[40],"methods":[41],"on":[42,60],"very":[44],"large,":[45],"independently":[46],"curated":[47],"benchmark":[48],"2859":[50],"PDB":[51],"ligands.":[52,257],"In":[53,200],"this":[54],"study,":[55],"primary":[57],"results":[58,63],"are":[59],"macrocycles,":[61,141,261],"431":[65],"unique":[66],"examples":[67],"from":[68,114],"four":[69],"separate":[70],"benchmarks.":[71],"These":[72],"include":[73],"complex":[74,140,164,201,260],"peptide":[75],"peptide-like":[77],"cases":[78,165,192],"that":[79],"can":[80,237],"form":[81],"networks":[82,177],"internal":[84],"hydrogen":[85,102,175],"bonds.":[86],"By":[87],"making":[88],"use":[89],"new":[91],"physical":[92],"movements":[93],"(\"flips\"":[94],"near-linear":[96],"sub-cycles":[97],"explicit":[99,171],"formation":[100],"bonds),":[103,233],"exhibited":[105],"statistically":[106],"significantly":[107],"better":[108],"performance":[109],"overall":[111],"RMS":[112],"deviation":[113],"experimental":[115],"coordinates":[116],"other":[119],"approaches.":[120],"The":[121],"algorithmic":[122],"offers":[124],"natural":[125],"parallelization":[126],"across":[127],"multiple":[128],"computing-cores.":[129],"On":[130,161,221],"modest":[132],"multi-core":[133],"workstation,":[134],"but":[137,181],"most":[139,163],"median":[142],"wall-clock":[143],"times":[144,184],"were":[145],"generally":[146],"under":[147,155],"minute":[149],"in":[150,190],"fast":[151,198],"mode":[153],"2":[156],"min":[157],"using":[158],"thorough":[159],"search.":[160,199],"(roughly":[166],"cyclic":[167],"decapeptides":[168],"larger)":[170],"exploration":[172],"likely":[174],"bonding":[176],"yielded":[178],"marked":[179],"improvements,":[180],"with":[182,247,255],"calculation":[183],"increasing":[185],"several":[187],"minutes":[188],"some":[191],"roughly":[194],"an":[195],"hour":[196],"cases,":[202],"utilization":[203],"NMR":[205],"data":[206,266],"constrain":[208],"produces":[211],"ensembles":[214],"representative":[215],"solution":[217],"state":[218],"macrocycle":[219,235],"behavior.":[220],"macrocycles":[222],"typical":[224],"complexity":[225],"(up":[226],"21":[228],"rotatable":[229],"macrocyclic":[230],"exocyclic":[232],"design-focused":[234],"optimization":[236],"be":[238],"practically":[239],"supported":[240],"by":[241],"computational":[242],"chemistry":[243],"at":[244],"interactive":[245],"time-scales,":[246],"ensemble":[249],"accuracy":[250],"equaling":[251],"what":[252],"seen":[254],"non-macrocyclic":[256],"inclusion":[262],"sparse":[264],"biophysical":[265],"helpful":[269],"adjunct":[270],"computation.":[272]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2024,"cited_by_count":3},{"year":2023,"cited_by_count":8},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":7},{"year":2020,"cited_by_count":9},{"year":2019,"cited_by_count":4}],"updated_date":"2026-05-19T08:33:51.333923","created_date":"2025-10-10T00:00:00"}
