{"id":"https://openalex.org/W1979914800","doi":"https://doi.org/10.1021/ci050372x","title":"sc-PDB:\u2009 an Annotated Database of Druggable Binding Sites from the Protein Data Bank","display_name":"sc-PDB:\u2009 an Annotated Database of Druggable Binding Sites from the Protein Data Bank","publication_year":2006,"publication_date":"2006-01-13","ids":{"openalex":"https://openalex.org/W1979914800","doi":"https://doi.org/10.1021/ci050372x","mag":"1979914800","pmid":"https://pubmed.ncbi.nlm.nih.gov/16563002"},"language":"en","primary_location":{"id":"doi:10.1021/ci050372x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050372x","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/A5005741666","display_name":"Esther Kellenberger","orcid":"https://orcid.org/0000-0002-9320-4840"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":true,"raw_author_name":"Esther Kellenberger","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5110387348","display_name":"Pascal M\u00fcller","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Pascal Muller","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5014134592","display_name":"Claire Schalon","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Claire Schalon","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5009813303","display_name":"Guillaume Bret","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Guillaume Bret","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5004692470","display_name":"Nicolas Foata","orcid":null},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Nicolas Foata","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5037175705","display_name":"Didier Rognan","orcid":"https://orcid.org/0000-0002-0577-641X"},"institutions":[{"id":"https://openalex.org/I1294671590","display_name":"Centre National de la Recherche Scientifique","ror":"https://ror.org/02feahw73","country_code":"FR","type":"funder","lineage":["https://openalex.org/I1294671590"]}],"countries":["FR"],"is_corresponding":false,"raw_author_name":"Didier Rognan","raw_affiliation_strings":["CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France"],"affiliations":[{"raw_affiliation_string":"CNRS UMR7175-LC1, Institut Gilbert Laustriat, 74 Route du Rhin, F-67401 Illkirch C\u00e9dex, France","institution_ids":["https://openalex.org/I1294671590"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":6,"corresponding_author_ids":["https://openalex.org/A5005741666"],"corresponding_institution_ids":["https://openalex.org/I1294671590"],"apc_list":null,"apc_paid":null,"fwci":11.46,"has_fulltext":false,"cited_by_count":202,"citation_normalized_percentile":{"value":0.98903674,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":96,"max":100},"biblio":{"volume":"46","issue":"2","first_page":"717","last_page":"727"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9997000098228455,"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":0.9997000098228455,"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/T10044","display_name":"Protein Structure and Dynamics","score":0.9977999925613403,"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/T11162","display_name":"Enzyme Structure and Function","score":0.9952999949455261,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank (RCSB PDB)","score":0.9593579769134521},{"id":"https://openalex.org/keywords/protein-data-bank","display_name":"Protein Data Bank","score":0.8585518598556519},{"id":"https://openalex.org/keywords/uniprot","display_name":"UniProt","score":0.7326104640960693},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.611577033996582},{"id":"https://openalex.org/keywords/ligand","display_name":"Ligand (biochemistry)","score":0.5519315004348755},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.5417969226837158},{"id":"https://openalex.org/keywords/cheminformatics","display_name":"Cheminformatics","score":0.5258063673973083},{"id":"https://openalex.org/keywords/druggability","display_name":"Druggability","score":0.4503142833709717},{"id":"https://openalex.org/keywords/active-site","display_name":"Active site","score":0.4379788935184479},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.41858482360839844},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.39331358671188354},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.3243235945701599},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.31280526518821716},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.24189907312393188},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.21905887126922607},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.1894453465938568},{"id":"https://openalex.org/keywords/computational-chemistry","display_name":"Computational chemistry","score":0.08344027400016785}],"concepts":[{"id":"https://openalex.org/C65556437","wikidata":"https://www.wikidata.org/wiki/Q766195","display_name":"Protein Data Bank (RCSB PDB)","level":2,"score":0.9593579769134521},{"id":"https://openalex.org/C119145174","wikidata":"https://www.wikidata.org/wiki/Q7251429","display_name":"Protein Data Bank","level":3,"score":0.8585518598556519},{"id":"https://openalex.org/C202264299","wikidata":"https://www.wikidata.org/wiki/Q905695","display_name":"UniProt","level":3,"score":0.7326104640960693},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.611577033996582},{"id":"https://openalex.org/C116569031","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Ligand (biochemistry)","level":3,"score":0.5519315004348755},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5417969226837158},{"id":"https://openalex.org/C68762167","wikidata":"https://www.wikidata.org/wiki/Q910164","display_name":"Cheminformatics","level":2,"score":0.5258063673973083},{"id":"https://openalex.org/C10679952","wikidata":"https://www.wikidata.org/wiki/Q5308937","display_name":"Druggability","level":3,"score":0.4503142833709717},{"id":"https://openalex.org/C41183919","wikidata":"https://www.wikidata.org/wiki/Q423026","display_name":"Active site","level":3,"score":0.4379788935184479},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.41858482360839844},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.39331358671188354},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.3243235945701599},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.31280526518821716},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.24189907312393188},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.21905887126922607},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.1894453465938568},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.08344027400016785},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C170493617","wikidata":"https://www.wikidata.org/wiki/Q208467","display_name":"Receptor","level":2,"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":"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":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D000595","descriptor_name":"Amino Acid Sequence","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D001331","descriptor_name":"Automation","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":"Q000187","qualifier_name":"drug effects","is_major_topic":false},{"descriptor_ui":"D008024","descriptor_name":"Ligands","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":true},{"descriptor_ui":"D008024","descriptor_name":"Ligands","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008969","descriptor_name":"Molecular Sequence Data","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D015195","descriptor_name":"Drug Design","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":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":5,"locations":[{"id":"doi:10.1021/ci050372x","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci050372x","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:16563002","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/16563002","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:HAL:hal-00129893v1","is_oa":false,"landing_page_url":"https://hal.science/hal-00129893","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2006, 46, pp.717-727","raw_type":"Journal articles"},{"id":"pmh:oai:HAL:hal-00144634v1","is_oa":false,"landing_page_url":"https://hal.science/hal-00144634","pdf_url":null,"source":{"id":"https://openalex.org/S4306402512","display_name":"HAL (Le Centre pour la Communication Scientifique Directe)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1294671590","host_organization_name":"Centre National de la Recherche Scientifique","host_organization_lineage":["https://openalex.org/I1294671590"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Journal of Chemical Information and Modeling, 2006, 46, pp.717-727","raw_type":"Journal articles"},{"id":"pmh:oai:HAL:hal-04584102v1","is_oa":false,"landing_page_url":"https://hal.science/hal-04584102","pdf_url":null,"source":{"id":"https://openalex.org/S4406922466","display_name":"SPIRE - Sciences Po Institutional REpository","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"https://pubs.acs.org/doi/10.1021/ci050372x","raw_type":"Journal articles"}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W1494397238","https://openalex.org/W1527927437","https://openalex.org/W1975147762","https://openalex.org/W1996295408","https://openalex.org/W1996528078","https://openalex.org/W1998918010","https://openalex.org/W2003486716","https://openalex.org/W2007872355","https://openalex.org/W2031194866","https://openalex.org/W2055989425","https://openalex.org/W2062663912","https://openalex.org/W2063535987","https://openalex.org/W2066143642","https://openalex.org/W2073404468","https://openalex.org/W2074370114","https://openalex.org/W2088116820","https://openalex.org/W2100494857","https://openalex.org/W2107751776","https://openalex.org/W2111973517","https://openalex.org/W2114367386","https://openalex.org/W2116258825","https://openalex.org/W2120138074","https://openalex.org/W2130479394","https://openalex.org/W2135732933","https://openalex.org/W2143210482","https://openalex.org/W2146041471","https://openalex.org/W2146465875","https://openalex.org/W2146940292","https://openalex.org/W2147809382","https://openalex.org/W2148853951","https://openalex.org/W2150556577","https://openalex.org/W2154139219","https://openalex.org/W2156575953","https://openalex.org/W2160916136","https://openalex.org/W2165739018","https://openalex.org/W2208203352","https://openalex.org/W2320034101","https://openalex.org/W2320076474","https://openalex.org/W3005146384"],"related_works":["https://openalex.org/W3132544722","https://openalex.org/W3181892255","https://openalex.org/W4232154957","https://openalex.org/W4292058683","https://openalex.org/W4389272891","https://openalex.org/W4307362031","https://openalex.org/W4307035489","https://openalex.org/W4376646754","https://openalex.org/W2022209941","https://openalex.org/W4205671017"],"abstract_inverted_index":{"The":[0,88,118,152,182,229],"sc-PDB":[1,136,183],"is":[2,92,231],"a":[3,31,34,38,49,53,192],"collection":[4,193],"of":[5,10,56,114,154,163,194,203],"6":[6],"415":[7],"three-dimensional":[8],"structures":[9,28],"binding":[11,90,195],"sites":[12,21,196],"found":[13],"in":[14,29,68],"the":[15,69,138,175,199,208,220,237],"Protein":[16],"Data":[17],"Bank":[18],"(PDB).":[19],"Binding":[20],"were":[22,170],"extracted":[23],"from":[24,48],"all":[25,95],"high-resolution":[26],"crystal":[27],"which":[30],"complex":[32],"between":[33,211,222],"protein":[35,96,126,141],"cavity":[36],"and":[37,51,61,85,102,130,132,146,150,166,214,226,234],"small-molecular-weight":[39],"ligand":[40,116,148,223],"could":[41],"be":[42,185],"identified.":[43],"Importantly,":[44],"ligands":[45,155],"are":[46,65,72],"considered":[47],"pharmacological":[50],"not":[52,66],"structural":[54],"point":[55],"view.":[57],"Therefore,":[58],"solvents,":[59],"detergents,":[60],"most":[62,200],"metal":[63,104],"ions":[64],"stored":[67,180],"sc-PDB.":[70],"Ligands":[71],"classified":[73],"into":[74],"four":[75],"main":[76],"categories:":[77],"nucleotides":[78],"(<":[79,82],"4-mer),":[80],"peptides":[81],"9-mer),":[83],"cofactors,":[84,101],"organic":[86],"compounds.":[87],"corresponding":[89],"site":[91],"formed":[93],"by":[94,123,160,179],"residues":[97],"(including":[98],"amino":[99],"acids,":[100],"important":[103],"ions)":[105],"with":[106],"at":[107,239],"least":[108],"one":[109],"atom":[110],"within":[111],"6.5":[112],"angstroms":[113],"any":[115,204],"atom.":[117],"database":[119,230],"was":[120],"carefully":[121],"annotated":[122],"browsing":[124],"several":[125,167,188],"databases":[127],"(PDB,":[128],"UniProt,":[129],"GO)":[131],"storing,":[133],"for":[134,187,197],"every":[135],"entry,":[137],"following":[139],"features:":[140],"name,":[142,149],"function,":[143],"source,":[144],"domain":[145],"mutations,":[147],"structure.":[151],"repository":[153],"has":[156],"also":[157],"been":[158],"archived":[159],"diversity":[161],"analysis":[162],"molecular":[164,209],"scaffolds,":[165],"chemoinformatics":[168],"descriptors":[169],"computed":[171],"to":[172],"better":[173],"understand":[174],"chemical":[176],"space":[177],"covered":[178],"ligands.":[181],"may":[184],"used":[186],"purposes:":[189],"(i)":[190],"screening":[191],"predicting":[198],"likely":[201],"target(s)":[202],"ligand,":[205],"(ii)":[206],"analyzing":[207],"similarity":[210],"different":[212],"cavities,":[213],"(iii)":[215],"deriving":[216],"rules":[217],"that":[218],"describe":[219],"relationship":[221],"pharmacophoric":[224],"points":[225],"active-site":[227],"properties.":[228],"periodically":[232],"updated":[233],"accessible":[235],"on":[236],"web":[238],"http://bioinfo-pharma.u-strasbg.fr/scPDB/.":[240]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2025,"cited_by_count":8},{"year":2024,"cited_by_count":9},{"year":2023,"cited_by_count":11},{"year":2022,"cited_by_count":6},{"year":2021,"cited_by_count":14},{"year":2020,"cited_by_count":17},{"year":2019,"cited_by_count":13},{"year":2018,"cited_by_count":10},{"year":2017,"cited_by_count":8},{"year":2016,"cited_by_count":6},{"year":2015,"cited_by_count":7},{"year":2014,"cited_by_count":9},{"year":2013,"cited_by_count":8},{"year":2012,"cited_by_count":9}],"updated_date":"2026-04-04T16:13:02.066488","created_date":"2025-10-10T00:00:00"}