{"id":"https://openalex.org/W2039485495","doi":"https://doi.org/10.1021/ci900238a","title":"Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss","display_name":"Conformational Analysis of Macrocycles: Finding What Common Search Methods Miss","publication_year":2009,"publication_date":"2009-10-06","ids":{"openalex":"https://openalex.org/W2039485495","doi":"https://doi.org/10.1021/ci900238a","mag":"2039485495","pmid":"https://pubmed.ncbi.nlm.nih.gov/19807090"},"language":"en","primary_location":{"id":"doi:10.1021/ci900238a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900238a","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/A5027241504","display_name":"Pascal Bonnet","orcid":"https://orcid.org/0000-0001-6485-138X"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]},{"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"]}],"countries":["BE","US"],"is_corresponding":true,"raw_author_name":"Pascal Bonnet","raw_affiliation_strings":["Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608","institution_ids":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5053892487","display_name":"Dimitris K. Agrafiotis","orcid":"https://orcid.org/0000-0002-5604-5692"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]},{"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"]}],"countries":["BE","US"],"is_corresponding":true,"raw_author_name":"Dimitris K. Agrafiotis","raw_affiliation_strings":["Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608","institution_ids":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5079002066","display_name":"Fangqiang Zhu","orcid":"https://orcid.org/0000-0001-6202-2262"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]},{"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"]}],"countries":["BE","US"],"is_corresponding":false,"raw_author_name":"Fangqiang Zhu","raw_affiliation_strings":["Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608","institution_ids":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5080967157","display_name":"\u00c9ric Martin","orcid":"https://orcid.org/0000-0001-7040-5108"},"institutions":[{"id":"https://openalex.org/I1330063522","display_name":"Johnson & Johnson (United States)","ror":"https://ror.org/03qd7mz70","country_code":"US","type":"company","lineage":["https://openalex.org/I1330063522"]},{"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"]}],"countries":["BE","US"],"is_corresponding":false,"raw_author_name":"Eric Martin","raw_affiliation_strings":["Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Johnson & Johnson Pharmaceutical Research and Development, Division of Janssen Pharmaceutica N.V., Turnhoutsweg 30, 2340 Beerse, Belgium, Johnson & Johnson Pharmaceutical Research and Development, L.L.C., 665 Stockton Drive, Exton, Pennsylvania 19341, and Novartis, 4560 Horton Street, Emeryville, California 94608","institution_ids":["https://openalex.org/I1330063522","https://openalex.org/I137982388"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5027241504","https://openalex.org/A5053892487"],"corresponding_institution_ids":["https://openalex.org/I1330063522","https://openalex.org/I137982388"],"apc_list":null,"apc_paid":null,"fwci":4.5133,"has_fulltext":false,"cited_by_count":69,"citation_normalized_percentile":{"value":0.94814903,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":99},"biblio":{"volume":"49","issue":"10","first_page":"2242","last_page":"2259"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998000264167786,"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":0.9998000264167786,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9930999875068665,"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/T12748","display_name":"Molecular spectroscopy and chirality","score":0.9912999868392944,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6212117671966553},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5590213537216187},{"id":"https://openalex.org/keywords/novelty","display_name":"Novelty","score":0.47088512778282166},{"id":"https://openalex.org/keywords/embedding","display_name":"Embedding","score":0.42088037729263306},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.4159408211708069},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.41191619634628296},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.35945308208465576},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.3548440933227539},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.31916946172714233},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.2866107225418091},{"id":"https://openalex.org/keywords/molecular-dynamics","display_name":"Molecular dynamics","score":0.27503693103790283}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6212117671966553},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5590213537216187},{"id":"https://openalex.org/C2778738651","wikidata":"https://www.wikidata.org/wiki/Q16546687","display_name":"Novelty","level":2,"score":0.47088512778282166},{"id":"https://openalex.org/C41608201","wikidata":"https://www.wikidata.org/wiki/Q980509","display_name":"Embedding","level":2,"score":0.42088037729263306},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.4159408211708069},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.41191619634628296},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.35945308208465576},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.3548440933227539},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.31916946172714233},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.2866107225418091},{"id":"https://openalex.org/C59593255","wikidata":"https://www.wikidata.org/wiki/Q901663","display_name":"Molecular dynamics","level":2,"score":0.27503693103790283},{"id":"https://openalex.org/C27206212","wikidata":"https://www.wikidata.org/wiki/Q34178","display_name":"Theology","level":1,"score":0.0},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","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":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013269","descriptor_name":"Stochastic Processes","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":"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},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci900238a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci900238a","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:19807090","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19807090","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":[{"display_name":"Affordable and clean energy","id":"https://metadata.un.org/sdg/7","score":0.5099999904632568}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":76,"referenced_works":["https://openalex.org/W1497828738","https://openalex.org/W1535689582","https://openalex.org/W1607735532","https://openalex.org/W1656114533","https://openalex.org/W1964672234","https://openalex.org/W1967449361","https://openalex.org/W1971572370","https://openalex.org/W1971853518","https://openalex.org/W1975216864","https://openalex.org/W1978705163","https://openalex.org/W1979914961","https://openalex.org/W1979976710","https://openalex.org/W1990517428","https://openalex.org/W1991476611","https://openalex.org/W1992802752","https://openalex.org/W1994343341","https://openalex.org/W1999118725","https://openalex.org/W1999342904","https://openalex.org/W2000711685","https://openalex.org/W2002152493","https://openalex.org/W2006027568","https://openalex.org/W2007910999","https://openalex.org/W2008522417","https://openalex.org/W2011745290","https://openalex.org/W2021866817","https://openalex.org/W2022617467","https://openalex.org/W2022762253","https://openalex.org/W2023018411","https://openalex.org/W2024060531","https://openalex.org/W2027716352","https://openalex.org/W2028893004","https://openalex.org/W2040080013","https://openalex.org/W2044029564","https://openalex.org/W2045465437","https://openalex.org/W2047468274","https://openalex.org/W2049275285","https://openalex.org/W2049732399","https://openalex.org/W2052376634","https://openalex.org/W2053333781","https://openalex.org/W2059028093","https://openalex.org/W2067802006","https://openalex.org/W2071465122","https://openalex.org/W2071527014","https://openalex.org/W2076335196","https://openalex.org/W2077467665","https://openalex.org/W2086911223","https://openalex.org/W2087802144","https://openalex.org/W2094477446","https://openalex.org/W2101479143","https://openalex.org/W2107177621","https://openalex.org/W2109632148","https://openalex.org/W2111090529","https://openalex.org/W2121853844","https://openalex.org/W2128172847","https://openalex.org/W2130748627","https://openalex.org/W2131373776","https://openalex.org/W2134138119","https://openalex.org/W2135294669","https://openalex.org/W2144571979","https://openalex.org/W2145483617","https://openalex.org/W2147421370","https://openalex.org/W2148994928","https://openalex.org/W2150249789","https://openalex.org/W2159307624","https://openalex.org/W2161634702","https://openalex.org/W2166114438","https://openalex.org/W2167062204","https://openalex.org/W2180271118","https://openalex.org/W2200866600","https://openalex.org/W2204230050","https://openalex.org/W2210622668","https://openalex.org/W2318759891","https://openalex.org/W2496632825","https://openalex.org/W2949387234","https://openalex.org/W4248595068","https://openalex.org/W4252297659"],"related_works":["https://openalex.org/W2381242807","https://openalex.org/W3126131230","https://openalex.org/W2347541121","https://openalex.org/W4288804799","https://openalex.org/W2080951048","https://openalex.org/W2059230675","https://openalex.org/W2376003823","https://openalex.org/W2594726310","https://openalex.org/W2355193834","https://openalex.org/W2907597838"],"abstract_inverted_index":{"As":[0],"computational":[1],"drug":[2],"design":[3],"becomes":[4],"increasingly":[5],"reliant":[6],"on":[7,11,76,144,171],"virtual":[8],"screening":[9],"and":[10,20,48,92,103,129,157,205,213],"high-throughput":[12],"3D":[13],"modeling,":[14],"the":[15,53,68,122,153,210,220],"need":[16],"for":[17,23,121,160],"fast,":[18],"robust,":[19],"reliable":[21],"methods":[22,84,126],"sampling":[24,57],"molecular":[25],"conformations":[26,156],"has":[27],"become":[28],"greater":[29],"than":[30],"ever.":[31],"Furthermore,":[32],"chemical":[33],"novelty":[34],"is":[35],"at":[36,111],"a":[37,118,133],"premium,":[38],"forcing":[39],"medicinal":[40],"chemists":[41],"to":[42,132,149],"explore":[43],"more":[44],"complex":[45],"structural":[46],"motifs":[47],"unusual":[49],"topologies.":[50],"This":[51],"necessitates":[52],"use":[54],"of":[55,70,80,152,163,187,209,225],"conformational":[56,73,216],"techniques":[58],"that":[59,107,203],"work":[60],"well":[61],"in":[62],"all":[63],"cases.":[64],"Here,":[65],"we":[66],"compare":[67],"performance":[69],"several":[71],"popular":[72],"search":[74,217],"algorithms":[75,96],"three":[77,123],"broad":[78],"classes":[79],"macrocyclic":[81],"molecules.":[82],"These":[83],"include":[85],"Catalyst,":[86],"CAESAR,":[87],"MacroModel,":[88],"MOE,":[89],"Omega,":[90],"Rubicon":[91],"two":[93,208],"newer":[94],"self-organizing":[95,104],"known":[97],"as":[98],"stochastic":[99],"proximity":[100],"embedding":[101],"(SPE)":[102],"superimposition":[105],"(SOS)":[106],"have":[108],"been":[109],"developed":[110],"Johnson":[112],"&":[113],"Johnson.":[114],"Our":[115],"results":[116,201],"show":[117],"compelling":[119],"advantage":[120],"distance":[124],"geometry":[125],"(SOS,":[127],"SPE,":[128],"Rubicon)":[130],"followed":[131],"lesser":[134],"extent":[135],"by":[136],"MacroModel.":[137],"The":[138],"remaining":[139],"techniques,":[140],"particularly":[141],"those":[142],"based":[143],"systematic":[145],"search,":[146],"often":[147],"failed":[148],"identify":[150],"any":[151],"lowest":[154],"energy":[155],"are":[158,207],"unsuitable":[159],"this":[161],"class":[162],"structures.":[164],"Taken":[165],"together":[166],"with":[167,219],"our":[168],"previous":[169],"study":[170],"drug-like":[172],"molecules":[173],"(Agrafiotis,":[174],"D.":[175],"K.;":[176],"Gibbs,":[177],"A.;":[178],"Zhu,":[179],"F.;":[180],"Izrailev,":[181],"S.;":[182],"Martin,":[183],"E.":[184],"Conformational":[185],"Sampling":[186],"Bioactive":[188],"Molecules:":[189],"A":[190],"Comparative":[191],"Study.":[192],"J.":[193],"Chem.":[194],"Inf.":[195],"Model.,":[196],"2007,":[197],"47,":[198],"1067-1086),":[199],"these":[200],"suggest":[202],"SPE":[204],"SOS":[206],"most":[211],"robust":[212],"universally":[214],"applicable":[215],"methods,":[218],"latter":[221],"being":[222],"preferred":[223],"because":[224],"its":[226],"superior":[227],"speed.":[228]},"counts_by_year":[{"year":2026,"cited_by_count":3},{"year":2025,"cited_by_count":4},{"year":2023,"cited_by_count":3},{"year":2022,"cited_by_count":7},{"year":2021,"cited_by_count":1},{"year":2020,"cited_by_count":8},{"year":2019,"cited_by_count":7},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":7},{"year":2016,"cited_by_count":4},{"year":2014,"cited_by_count":4},{"year":2013,"cited_by_count":4},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-23T06:36:01.041984","created_date":"2025-10-10T00:00:00"}