{"id":"https://openalex.org/W2075739859","doi":"https://doi.org/10.1021/ci000464g","title":"Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations","display_name":"Comparison of Knowledge-Based and Distance Geometry Approaches for Generation of Molecular Conformations","publication_year":2001,"publication_date":"2001-04-12","ids":{"openalex":"https://openalex.org/W2075739859","doi":"https://doi.org/10.1021/ci000464g","mag":"2075739859","pmid":"https://pubmed.ncbi.nlm.nih.gov/11410056"},"language":"en","primary_location":{"id":"doi:10.1021/ci000464g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000464g","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5072091499","display_name":"Bradley P. Feuston","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Bradley P. Feuston","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":null,"display_name":"Michael D. Miller","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Michael D. Miller","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5042020810","display_name":"Joseph Culberson","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"J. Christopher Culberson","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5015071845","display_name":"Robert B. Nachbar","orcid":"https://orcid.org/0009-0002-8093-8893"},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert B. Nachbar","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I192545095"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5083298829","display_name":"Simon K. Kearsley","orcid":null},"institutions":[{"id":"https://openalex.org/I192545095","display_name":"United States Military Academy","ror":"https://ror.org/01jepya76","country_code":"US","type":"education","lineage":["https://openalex.org/I1304082316","https://openalex.org/I1330347796","https://openalex.org/I192545095","https://openalex.org/I4210088792"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Simon K. Kearsley","raw_affiliation_strings":["Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Molecular Systems Department, Merck Research Laboratories, P.O. Box 4, West Point, Pennsylvania 19486, and P.O. Box 2000, Rahway, New Jersey 07065","institution_ids":["https://openalex.org/I192545095"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5072091499"],"corresponding_institution_ids":["https://openalex.org/I192545095"],"apc_list":null,"apc_paid":null,"fwci":4.546,"has_fulltext":false,"cited_by_count":50,"citation_normalized_percentile":{"value":0.94560919,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":97},"biblio":{"volume":"41","issue":"3","first_page":"754","last_page":"763"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9991000294685364,"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":0.9991000294685364,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9944000244140625,"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":0.9822999835014343,"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/molecule","display_name":"Molecule","score":0.5318070650100708},{"id":"https://openalex.org/keywords/space","display_name":"Space (punctuation)","score":0.5032362341880798},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.45896056294441223},{"id":"https://openalex.org/keywords/torsion","display_name":"Torsion (gastropod)","score":0.449567973613739},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.41591835021972656},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.40015795826911926},{"id":"https://openalex.org/keywords/crystallography","display_name":"Crystallography","score":0.3435099124908447},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.06669607758522034}],"concepts":[{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.5318070650100708},{"id":"https://openalex.org/C2778572836","wikidata":"https://www.wikidata.org/wiki/Q380933","display_name":"Space (punctuation)","level":2,"score":0.5032362341880798},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.45896056294441223},{"id":"https://openalex.org/C77461463","wikidata":"https://www.wikidata.org/wiki/Q7827201","display_name":"Torsion (gastropod)","level":2,"score":0.449567973613739},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.41591835021972656},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.40015795826911926},{"id":"https://openalex.org/C8010536","wikidata":"https://www.wikidata.org/wiki/Q160398","display_name":"Crystallography","level":1,"score":0.3435099124908447},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.06669607758522034},{"id":"https://openalex.org/C111919701","wikidata":"https://www.wikidata.org/wiki/Q9135","display_name":"Operating system","level":1,"score":0.0},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.0},{"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/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.0},{"id":"https://openalex.org/C90856448","wikidata":"https://www.wikidata.org/wiki/Q431","display_name":"Zoology","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":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001185","descriptor_name":"Artificial Intelligence","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":"D008968","descriptor_name":"Molecular Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D010363","descriptor_name":"Pattern Recognition, Automated","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D018360","descriptor_name":"Crystallography, X-Ray","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D021281","descriptor_name":"Quantitative Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci000464g","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci000464g","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:11410056","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/11410056","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":17,"referenced_works":["https://openalex.org/W1966041739","https://openalex.org/W1984115606","https://openalex.org/W1995085963","https://openalex.org/W2014123957","https://openalex.org/W2014637311","https://openalex.org/W2018371627","https://openalex.org/W2021780158","https://openalex.org/W2026910177","https://openalex.org/W2039337052","https://openalex.org/W2042839888","https://openalex.org/W2059864723","https://openalex.org/W2060074735","https://openalex.org/W2066804401","https://openalex.org/W2074770870","https://openalex.org/W2075016969","https://openalex.org/W2096729078","https://openalex.org/W2131373776"],"related_works":["https://openalex.org/W2350991056","https://openalex.org/W2361263565","https://openalex.org/W1967724248","https://openalex.org/W2336591988","https://openalex.org/W4366773423","https://openalex.org/W2092392252","https://openalex.org/W3152346819","https://openalex.org/W2046799561","https://openalex.org/W2272602977","https://openalex.org/W2091436431"],"abstract_inverted_index":{"A":[0],"knowledge-based":[1,101,138],"approach":[2,102,139],"for":[3,42,113],"generating":[4],"conformations":[5,28,142],"of":[6,19,54,65,80,95,118,122],"molecules":[7],"has":[8],"been":[9],"developed.":[10],"The":[11,36,100,120,136],"method":[12],"described":[13],"here":[14],"provides":[15],"a":[16,52],"good":[17],"sampling":[18,114],"the":[20,26,33,70,78,87,93,115,134,145,159],"molecule's":[21],"conformational":[22,116],"space":[23,117],"by":[24,50,127],"restricting":[25],"generated":[27],"to":[29,75,105,132,144],"those":[30],"consistent":[31],"with":[32],"reference":[34],"database.":[35],"present":[37,137],"approach,":[38],"internally":[39],"named":[40],"et":[41,107],"enumerate":[43],"torsions,":[44],"differs":[45],"from":[46,86],"previous":[47],"database-mining":[48],"approaches":[49],"employing":[51],"library":[53],"much":[55],"larger":[56],"substructures":[57,97],"while":[58],"treating":[59],"open":[60],"chains,":[61],"rings,":[62],"and":[63,67,153],"combinations":[64],"chains":[66],"rings":[68],"in":[69,77,92],"same":[71],"manner.":[72],"In":[73],"addition":[74],"knowledge":[76,85],"form":[79,94],"observed":[81],"torsion":[82],"angles,":[83],"some":[84],"medicinal":[88],"chemist":[89],"is":[90,103,155],"captured":[91],"which":[96],"are":[98],"identified.":[99],"compared":[104],"Blaney":[106],"al.'s":[108],"distance":[109],"geometry":[110],"(DG)":[111],"algorithm":[112],"molecules.":[119],"structures":[121],"113":[123],"protein-bound":[124],"molecules,":[125],"determined":[126,147],"X-ray":[128],"crystallography,":[129],"were":[130],"used":[131],"compare":[133],"methods.":[135],"(i)":[140],"generates":[141,150],"closer":[143],"experimentally":[146],"conformation,":[148],"(ii)":[149],"them":[151],"sooner,":[152],"(iii)":[154],"significantly":[156],"faster":[157],"than":[158],"DG":[160],"method.":[161]},"counts_by_year":[{"year":2023,"cited_by_count":1},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":2},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":3},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":1},{"year":2012,"cited_by_count":2}],"updated_date":"2026-06-16T07:32:37.131356","created_date":"2025-10-10T00:00:00"}
