{"id":"https://openalex.org/W2078374001","doi":"https://doi.org/10.1021/ci100031x","title":"Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database","display_name":"Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database","publication_year":2010,"publication_date":"2010-03-17","ids":{"openalex":"https://openalex.org/W2078374001","doi":"https://doi.org/10.1021/ci100031x","mag":"2078374001","pmid":"https://pubmed.ncbi.nlm.nih.gov/20235588"},"language":"en","primary_location":{"id":"doi:10.1021/ci100031x","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci100031x","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci100031x","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","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":true,"oa_status":"bronze","oa_url":"https://pubs.acs.org/doi/pdf/10.1021/ci100031x","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5033311640","display_name":"Paul C. D. Hawkins","orcid":"https://orcid.org/0000-0001-9715-5049"},"institutions":[{"id":"https://openalex.org/I4210158493","display_name":"Open Source Science Project","ror":"https://ror.org/0523sbv14","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210158493"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Paul C. D. Hawkins","raw_affiliation_strings":["OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508, USA. phawkins@eyesopen.com"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","institution_ids":["https://openalex.org/I4210158493"]},{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508, USA. phawkins@eyesopen.com","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5047546337","display_name":"A. Geoffrey Skillman","orcid":null},"institutions":[{"id":"https://openalex.org/I4210158493","display_name":"Open Source Science Project","ror":"https://ror.org/0523sbv14","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210158493"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"A. Geoffrey Skillman","raw_affiliation_strings":["OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","institution_ids":["https://openalex.org/I4210158493"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5057042667","display_name":"Gregory L. Warren","orcid":"https://orcid.org/0000-0003-4017-0162"},"institutions":[{"id":"https://openalex.org/I4210158493","display_name":"Open Source Science Project","ror":"https://ror.org/0523sbv14","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210158493"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Gregory L. Warren","raw_affiliation_strings":["OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","institution_ids":["https://openalex.org/I4210158493"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054194566","display_name":"Benjamin A. Ellingson","orcid":null},"institutions":[{"id":"https://openalex.org/I4210158493","display_name":"Open Source Science Project","ror":"https://ror.org/0523sbv14","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210158493"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Benjamin A. Ellingson","raw_affiliation_strings":["OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","institution_ids":["https://openalex.org/I4210158493"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5103291244","display_name":"Matthew T. Stahl","orcid":null},"institutions":[{"id":"https://openalex.org/I4210158493","display_name":"Open Source Science Project","ror":"https://ror.org/0523sbv14","country_code":"US","type":"nonprofit","lineage":["https://openalex.org/I4210158493"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Matthew T. Stahl","raw_affiliation_strings":["OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508"],"affiliations":[{"raw_affiliation_string":"OpenEye Scientific Software, 9 Bisbee Court, Suite D, Santa Fe, New Mexico 87508","institution_ids":["https://openalex.org/I4210158493"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":5,"corresponding_author_ids":["https://openalex.org/A5033311640"],"corresponding_institution_ids":["https://openalex.org/I4210158493"],"apc_list":null,"apc_paid":null,"fwci":41.0139,"has_fulltext":true,"cited_by_count":1645,"citation_normalized_percentile":{"value":0.99937116,"is_in_top_1_percent":true,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":99,"max":100},"biblio":{"volume":"50","issue":"4","first_page":"572","last_page":"584"},"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9980999827384949,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9975000023841858,"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/conformational-isomerism","display_name":"Conformational isomerism","score":0.86518394947052},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.7275248169898987},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.712334394454956},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.6579083204269409},{"id":"https://openalex.org/keywords/generator","display_name":"Generator (circuit theory)","score":0.5938524007797241},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.5667881369590759},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5382561087608337},{"id":"https://openalex.org/keywords/omega","display_name":"Omega","score":0.48952043056488037},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.44882944226264954},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.3679296374320984},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.362562894821167},{"id":"https://openalex.org/keywords/molecule","display_name":"Molecule","score":0.29054683446884155},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.25217464566230774},{"id":"https://openalex.org/keywords/physics","display_name":"Physics","score":0.12141495943069458},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.10782098770141602},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.10539913177490234},{"id":"https://openalex.org/keywords/thermodynamics","display_name":"Thermodynamics","score":0.08091208338737488}],"concepts":[{"id":"https://openalex.org/C18705241","wikidata":"https://www.wikidata.org/wiki/Q1128023","display_name":"Conformational isomerism","level":3,"score":0.86518394947052},{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.7275248169898987},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.712334394454956},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.6579083204269409},{"id":"https://openalex.org/C2780992000","wikidata":"https://www.wikidata.org/wiki/Q17016113","display_name":"Generator (circuit theory)","level":3,"score":0.5938524007797241},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.5667881369590759},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5382561087608337},{"id":"https://openalex.org/C2779557605","wikidata":"https://www.wikidata.org/wiki/Q9890","display_name":"Omega","level":2,"score":0.48952043056488037},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.44882944226264954},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.3679296374320984},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.362562894821167},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.29054683446884155},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.25217464566230774},{"id":"https://openalex.org/C121332964","wikidata":"https://www.wikidata.org/wiki/Q413","display_name":"Physics","level":0,"score":0.12141495943069458},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.10782098770141602},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.10539913177490234},{"id":"https://openalex.org/C97355855","wikidata":"https://www.wikidata.org/wiki/Q11473","display_name":"Thermodynamics","level":1,"score":0.08091208338737488},{"id":"https://openalex.org/C62520636","wikidata":"https://www.wikidata.org/wiki/Q944","display_name":"Quantum mechanics","level":1,"score":0.0},{"id":"https://openalex.org/C163258240","wikidata":"https://www.wikidata.org/wiki/Q25342","display_name":"Power (physics)","level":2,"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/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0}],"mesh":[{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"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":"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":"D012399","descriptor_name":"Rotation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012399","descriptor_name":"Rotation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012399","descriptor_name":"Rotation","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":true},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false}],"locations_count":4,"locations":[{"id":"doi:10.1021/ci100031x","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci100031x","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci100031x","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},{"id":"pmid:20235588","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/20235588","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},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.354.1263","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.354.1263","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"ftp://ftp.ncbi.nlm.nih.gov/pub/pmc/75/de/J_Chem_Inf_Model_2010_Apr_26_50(4)_572-584.tar.gz","raw_type":"text"},{"id":"pmh:oai:pubmedcentral.nih.gov:2859685","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2859685","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","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":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"J Chem Inf Model","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1021/ci100031x","is_oa":true,"landing_page_url":"https://doi.org/10.1021/ci100031x","pdf_url":"https://pubs.acs.org/doi/pdf/10.1021/ci100031x","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":"publisher-specific-oa","license_id":"https://openalex.org/licenses/publisher-specific-oa","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Chemical Information and Modeling","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/7","score":0.7799999713897705,"display_name":"Affordable and clean energy"}],"awards":[],"funders":[],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2078374001.pdf","grobid_xml":"https://content.openalex.org/works/W2078374001.grobid-xml"},"referenced_works_count":38,"referenced_works":["https://openalex.org/W1531405353","https://openalex.org/W1590887573","https://openalex.org/W1607735532","https://openalex.org/W1967689294","https://openalex.org/W1983194490","https://openalex.org/W1986568494","https://openalex.org/W1993046136","https://openalex.org/W1995952752","https://openalex.org/W1996607909","https://openalex.org/W2002755329","https://openalex.org/W2007459830","https://openalex.org/W2013083986","https://openalex.org/W2020429677","https://openalex.org/W2020770089","https://openalex.org/W2038840577","https://openalex.org/W2040026546","https://openalex.org/W2042695020","https://openalex.org/W2056154700","https://openalex.org/W2058433776","https://openalex.org/W2069010397","https://openalex.org/W2072537419","https://openalex.org/W2075739859","https://openalex.org/W2076942392","https://openalex.org/W2077467665","https://openalex.org/W2095026430","https://openalex.org/W2117254509","https://openalex.org/W2121895929","https://openalex.org/W2125607240","https://openalex.org/W2130479394","https://openalex.org/W2147421370","https://openalex.org/W2166133396","https://openalex.org/W2167073106","https://openalex.org/W2168941972","https://openalex.org/W2180271118","https://openalex.org/W2200866600","https://openalex.org/W2204230050","https://openalex.org/W2210622668","https://openalex.org/W2949387234"],"related_works":["https://openalex.org/W3126783617","https://openalex.org/W2732388178","https://openalex.org/W3093468851","https://openalex.org/W4353055924","https://openalex.org/W2806488847","https://openalex.org/W2121688928","https://openalex.org/W2772651271","https://openalex.org/W4389958586","https://openalex.org/W2769925250","https://openalex.org/W4361279638"],"abstract_inverted_index":{"Here,":[0],"we":[1],"present":[2],"the":[3,86,99,107,124,164,174,186,200],"algorithm":[4,15],"and":[5,53,60,158],"validation":[6,159],"for":[7,156],"OMEGA,":[8],"a":[9,27,41,48,114,153,179],"systematic,":[10],"knowledge-based":[11,42],"conformer":[12,65,76,161],"generator.":[13],"The":[14],"consists":[16],"of":[17,21,29,33,44,51,55,64,117,133,160,178,181,212],"three":[18],"phases:":[19],"assembly":[20],"an":[22,91],"initial":[23],"3D":[24],"structure":[25],"from":[26,40,82,85,121,141,168,185,203],"library":[28],"fragments;":[30],"exhaustive":[31],"enumeration":[32],"all":[34],"rotatable":[35],"torsions":[36],"using":[37,146,176,208],"values":[38],"drawn":[39],"list":[43],"angles,":[45],"thereby":[46],"generating":[47],"large":[49],"set":[50,57,116,132,150,170,180],"conformations;":[52],"sampling":[54],"this":[56,169],"by":[58,73],"geometric":[59],"energy":[61],"criteria.":[62],"Validation":[63,166],"generators":[66,162],"like":[67],"OMEGA":[68,191],"has":[69,127],"often":[70],"been":[71],"undertaken":[72],"comparing":[74],"computed":[75],"sets":[77,207],"to":[78,98,112,173,194],"experimental":[79],"molecular":[80],"conformations":[81,202],"crystallography,":[83],"usually":[84],"Protein":[87],"Databank":[88],"(PDB).":[89],"Such":[90],"approach":[92],"is":[93,192],"fraught":[94],"with":[95,102],"difficulty":[96],"due":[97],"systematic":[100],"problems":[101],"small":[103,118],"molecule":[104,119],"structures":[105,120,140,177],"in":[106,123,163,198],"PDB.":[108],"Methods":[109],"are":[110,171],"presented":[111],"identify":[113],"diverse":[115],"cocomplexes":[122],"PDB":[125],"that":[126],"maximal":[128],"reliability.":[129],"A":[130],"challenging":[131],"197":[134],"high":[135],"quality,":[136],"carefully":[137],"selected":[138],"ligand":[139],"well-solved":[142],"models":[143],"was":[144],"obtained":[145],"these":[147,205],"methods.":[148],"This":[149],"will":[151],"provide":[152],"sound":[154],"basis":[155],"comparison":[157],"future.":[165],"results":[167,175],"compared":[172],"druglike":[182],"molecules":[183],"extracted":[184],"Cambridge":[187],"Structural":[188],"Database":[189],"(CSD).":[190],"found":[193],"perform":[195],"very":[196],"well":[197],"reproducing":[199],"crystallographic":[201],"both":[204],"data":[206],"two":[209],"complementary":[210],"metrics":[211],"success.":[213]},"counts_by_year":[{"year":2026,"cited_by_count":28},{"year":2025,"cited_by_count":120},{"year":2024,"cited_by_count":132},{"year":2023,"cited_by_count":147},{"year":2022,"cited_by_count":155},{"year":2021,"cited_by_count":161},{"year":2020,"cited_by_count":133},{"year":2019,"cited_by_count":117},{"year":2018,"cited_by_count":117},{"year":2017,"cited_by_count":105},{"year":2016,"cited_by_count":91},{"year":2015,"cited_by_count":112},{"year":2014,"cited_by_count":102},{"year":2013,"cited_by_count":76},{"year":2012,"cited_by_count":22}],"updated_date":"2026-04-14T08:04:32.555800","created_date":"2025-10-10T00:00:00"}
