{"id":"https://openalex.org/W2531354343","doi":"https://doi.org/10.1021/acs.jcim.6b00237","title":"Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction","display_name":"Dihedral Angle-Based Sampling of Natural Product Polyketide Conformations: Application to Permeability Prediction","publication_year":2016,"publication_date":"2016-10-12","ids":{"openalex":"https://openalex.org/W2531354343","doi":"https://doi.org/10.1021/acs.jcim.6b00237","mag":"2531354343","pmid":"https://pubmed.ncbi.nlm.nih.gov/27731994"},"language":"en","primary_location":{"id":"doi:10.1021/acs.jcim.6b00237","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00237","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":false,"oa_status":"closed","oa_url":null,"any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5116568516","display_name":"Qin Wang","orcid":"https://orcid.org/0000-0002-8384-7703"},"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":"Qin Wang","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5036518257","display_name":"Simone Sciabola","orcid":"https://orcid.org/0000-0003-1448-3608"},"institutions":[{"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":"Simone Sciabola","raw_affiliation_strings":["Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States"],"affiliations":[{"raw_affiliation_string":"Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5012044935","display_name":"Gabriela Barreiro","orcid":null},"institutions":[{"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":"Gabriela Barreiro","raw_affiliation_strings":["Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States"],"affiliations":[{"raw_affiliation_string":"Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5048435469","display_name":"Xinjun Hou","orcid":"https://orcid.org/0000-0002-3473-8455"},"institutions":[{"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":"Xinjun Hou","raw_affiliation_strings":["Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States"],"affiliations":[{"raw_affiliation_string":"Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5109132225","display_name":"Guoyun Bai","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Guoyun Bai","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5101426662","display_name":"Michael J. Shapiro","orcid":"https://orcid.org/0000-0002-9210-8072"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Michael J. Shapiro","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5072662615","display_name":"Frank E. Koehn","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"Frank Koehn","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110362365","display_name":"Anabella Villalobos","orcid":null},"institutions":[{"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":"Anabella Villalobos","raw_affiliation_strings":["Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States"],"affiliations":[{"raw_affiliation_string":"Neuroscience and Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]},{"raw_affiliation_string":"Neuroscience\rand Pain Medicinal Chemistry, Pfizer Worldwide Research and Development, Cambridge, Massachusetts 02139, United States","institution_ids":["https://openalex.org/I180857899"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5001224002","display_name":"Matthew P. Jacobson","orcid":"https://orcid.org/0000-0001-6262-655X"},"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":false,"raw_author_name":"Matthew P. Jacobson","raw_affiliation_strings":["Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States"],"affiliations":[{"raw_affiliation_string":"Department of Pharmaceutical Chemistry, University of California, San Francisco, California 94158, United States","institution_ids":["https://openalex.org/I180670191"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":9,"corresponding_author_ids":["https://openalex.org/A5116568516"],"corresponding_institution_ids":["https://openalex.org/I180670191"],"apc_list":null,"apc_paid":null,"fwci":2.0868,"has_fulltext":false,"cited_by_count":13,"citation_normalized_percentile":{"value":0.86976363,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"56","issue":"11","first_page":"2194","last_page":"2206"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},"topics":[{"id":"https://openalex.org/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9977999925613403,"subfield":{"id":"https://openalex.org/subfields/2736","display_name":"Pharmacology"},"field":{"id":"https://openalex.org/fields/27","display_name":"Medicine"},"domain":{"id":"https://openalex.org/domains/4","display_name":"Health Sciences"}},{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9930999875068665,"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/T11549","display_name":"Synthetic Organic Chemistry Methods","score":0.9919000267982483,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/dihedral-angle","display_name":"Dihedral angle","score":0.8174856901168823},{"id":"https://openalex.org/keywords/polyketide","display_name":"Polyketide","score":0.6226567029953003},{"id":"https://openalex.org/keywords/natural-product","display_name":"Natural product","score":0.6130114793777466},{"id":"https://openalex.org/keywords/product","display_name":"Product (mathematics)","score":0.4598572850227356},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.45462799072265625},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.4226556718349457},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37928274273872375},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.21538427472114563},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.18155449628829956},{"id":"https://openalex.org/keywords/computer-vision","display_name":"Computer vision","score":0.12157812714576721},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.11185711622238159},{"id":"https://openalex.org/keywords/organic-chemistry","display_name":"Organic chemistry","score":0.08575055003166199},{"id":"https://openalex.org/keywords/geometry","display_name":"Geometry","score":0.07966974377632141}],"concepts":[{"id":"https://openalex.org/C89025888","wikidata":"https://www.wikidata.org/wiki/Q911907","display_name":"Dihedral angle","level":4,"score":0.8174856901168823},{"id":"https://openalex.org/C2778635478","wikidata":"https://www.wikidata.org/wiki/Q516751","display_name":"Polyketide","level":4,"score":0.6226567029953003},{"id":"https://openalex.org/C2779396153","wikidata":"https://www.wikidata.org/wiki/Q901227","display_name":"Natural product","level":2,"score":0.6130114793777466},{"id":"https://openalex.org/C90673727","wikidata":"https://www.wikidata.org/wiki/Q901718","display_name":"Product (mathematics)","level":2,"score":0.4598572850227356},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.45462799072265625},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.4226556718349457},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37928274273872375},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.21538427472114563},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.18155449628829956},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.12157812714576721},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.11185711622238159},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.08575055003166199},{"id":"https://openalex.org/C2524010","wikidata":"https://www.wikidata.org/wiki/Q8087","display_name":"Geometry","level":1,"score":0.07966974377632141},{"id":"https://openalex.org/C112887158","wikidata":"https://www.wikidata.org/wiki/Q169324","display_name":"Hydrogen bond","level":3,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C553450214","wikidata":"https://www.wikidata.org/wiki/Q851162","display_name":"Biosynthesis","level":3,"score":0.0},{"id":"https://openalex.org/C181199279","wikidata":"https://www.wikidata.org/wiki/Q8047","display_name":"Enzyme","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D001688","descriptor_name":"Biological Products","qualifier_ui":"Q000737","qualifier_name":"chemistry","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":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010539","descriptor_name":"Permeability","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D061065","descriptor_name":"Polyketides","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/acs.jcim.6b00237","is_oa":false,"landing_page_url":"https://doi.org/10.1021/acs.jcim.6b00237","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320006","host_organization_name":"American Chemical Society","host_organization_lineage":["https://openalex.org/P4310320006"],"host_organization_lineage_names":["American Chemical Society"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:27731994","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/27731994","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 chemical information and modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy","score":0.7200000286102295}],"awards":[],"funders":[{"id":"https://openalex.org/F4320307765","display_name":"Pfizer","ror":"https://ror.org/01xdqrp08"}],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":51,"referenced_works":["https://openalex.org/W53123824","https://openalex.org/W1519160511","https://openalex.org/W1543790510","https://openalex.org/W1972209183","https://openalex.org/W1977047743","https://openalex.org/W1977556410","https://openalex.org/W1981737096","https://openalex.org/W1988137261","https://openalex.org/W1991285104","https://openalex.org/W1993170419","https://openalex.org/W1993577429","https://openalex.org/W1998840608","https://openalex.org/W2007647898","https://openalex.org/W2014587182","https://openalex.org/W2023750903","https://openalex.org/W2025922633","https://openalex.org/W2025977038","https://openalex.org/W2026692111","https://openalex.org/W2032253069","https://openalex.org/W2032842297","https://openalex.org/W2034923228","https://openalex.org/W2039485495","https://openalex.org/W2044038786","https://openalex.org/W2047993019","https://openalex.org/W2050991123","https://openalex.org/W2052439778","https://openalex.org/W2057796638","https://openalex.org/W2061571168","https://openalex.org/W2070541801","https://openalex.org/W2071110455","https://openalex.org/W2073421685","https://openalex.org/W2074567380","https://openalex.org/W2078603028","https://openalex.org/W2082541487","https://openalex.org/W2086106287","https://openalex.org/W2109402847","https://openalex.org/W2114519359","https://openalex.org/W2118001155","https://openalex.org/W2129153475","https://openalex.org/W2130479394","https://openalex.org/W2131639373","https://openalex.org/W2134334341","https://openalex.org/W2135732933","https://openalex.org/W2136359146","https://openalex.org/W2167062204","https://openalex.org/W2169784685","https://openalex.org/W2334844579","https://openalex.org/W2345419012","https://openalex.org/W2890168767","https://openalex.org/W4206017567","https://openalex.org/W4406056424"],"related_works":["https://openalex.org/W2128884622","https://openalex.org/W2112380088","https://openalex.org/W1715467939","https://openalex.org/W2577783630","https://openalex.org/W2554097823","https://openalex.org/W2043022507","https://openalex.org/W1971590901","https://openalex.org/W1895440468","https://openalex.org/W1994227461","https://openalex.org/W3045305040"],"abstract_inverted_index":{"Macrocycles":[0],"pose":[1],"challenges":[2],"for":[3,27,73,100,157],"computer-aided":[4],"drug":[5,74],"design":[6],"due":[7],"to":[8,110,144,174,200,220],"their":[9,250],"conformational":[10,81,97,208,223],"complexity.":[11],"One":[12],"fundamental":[13],"challenge":[14],"is":[15,25],"identifying":[16],"all":[17],"low-energy":[18,178],"conformations":[19],"of":[20,63,69,83,102,124,149,160,189,206,230,237,242,246],"the":[21,80,136,146,181,207,222,231,238],"macrocyclic":[22,137],"ring,":[23],"which":[24],"important":[26,44],"modeling":[28],"target":[29],"binding,":[30],"passive":[31,239],"membrane":[32,240],"permeation,":[33],"and":[34,42,50,57,76,91,105,204,255],"other":[35,77],"conformation-dependent":[36],"properties.":[37],"Macrocyclic":[38],"polyketides":[39,72,126,172],"are":[40],"medically":[41],"biologically":[43],"natural":[45,113],"products":[46],"characterized":[47],"by":[48,210],"structural":[49,166],"functional":[51],"diversity.":[52],"Advances":[53],"in":[54,135,253],"synthetic":[55],"biology":[56],"semisynthetic":[58],"methods":[59],"may":[60],"enable":[61],"creation":[62],"an":[64],"even":[65],"more":[66],"diverse":[67,111,244],"set":[68,123,245],"non-natural":[70],"product":[71],"discovery":[75],"applications.":[78],"However,":[79],"sampling":[82,98],"these":[84],"flexible":[85],"compounds":[86],"remains":[87],"demanding.":[88],"We":[89],"developed":[90],"optimized":[92,140],"a":[93,121,198,227,243],"dihedral":[94],"angle-based":[95],"macrocycle":[96],"method":[99],"macrocycles":[101],"arbitrary":[103],"structure,":[104],"here":[106],"we":[107,116,195,233],"apply":[108],"it":[109],"polyketide":[112],"products.":[114],"First,":[115],"evaluated":[117],"its":[118],"performance":[119],"using":[120],"data":[122],"37":[125,161],"with":[127,131,164],"available":[128],"crystal":[129,147],"structures,":[130,179],"9-22":[132],"rotatable":[133],"bonds":[134],"ring.":[138],"Our":[139],"protocol":[141],"was":[142],"able":[143],"reproduce":[145],"structure":[148],"polyketides'":[150],"aglycone":[151],"backbone":[152],"within":[153],"0.50":[154],"\u00c5":[155],"RMSD":[156],"31":[158],"out":[159],"polyketides.":[162],"Consistent":[163],"prior":[165],"studies,":[167],"our":[168],"analysis":[169],"suggests":[170],"that":[171],"tend":[173],"have":[175],"multiple":[176],"distinct":[177],"including":[180],"bioactive":[182],"(target-bound)":[183],"conformation":[184],"as":[185,187,226],"well":[186],"others":[188],"unknown":[190],"significance.":[191],"For":[192],"this":[193],"reason,":[194],"also":[196],"introduce":[197],"strategy":[199],"improve":[201],"both":[202],"efficiency":[203],"accuracy":[205],"search":[209],"utilizing":[211],"torsional":[212],"restraints":[213],"derived":[214],"from":[215],"NMR":[216],"vicinal":[217],"proton":[218],"couplings":[219],"restrict":[221],"search.":[224],"Finally,":[225],"first":[228],"application":[229],"method,":[232],"made":[234],"blinded":[235],"predictions":[236],"permeability":[241],"polyketides,":[247],"based":[248],"on":[249],"predicted":[251],"structures":[252],"low-":[254],"high-dielectric":[256],"media.":[257]},"counts_by_year":[{"year":2025,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}