{"id":"https://openalex.org/W2146076890","doi":"https://doi.org/10.1093/bioinformatics/btp204","title":"Prediction of sub-cavity binding preferences using an adaptive physicochemical structure representation","display_name":"Prediction of sub-cavity binding preferences using an adaptive physicochemical structure representation","publication_year":2009,"publication_date":"2009-05-27","ids":{"openalex":"https://openalex.org/W2146076890","doi":"https://doi.org/10.1093/bioinformatics/btp204","mag":"2146076890","pmid":"https://pubmed.ncbi.nlm.nih.gov/19478002"},"language":"en","primary_location":{"id":"doi:10.1093/bioinformatics/btp204","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp204","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/12/i296/48994742/bioinformatics_25_12_i296.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"bronze","oa_url":"https://academic.oup.com/bioinformatics/article-pdf/25/12/i296/48994742/bioinformatics_25_12_i296.pdf","any_repository_has_fulltext":false},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5064707937","display_name":"Izhar Wallach","orcid":"https://orcid.org/0000-0002-7212-3048"},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Izhar Wallach","raw_affiliation_strings":["1 Department of Computer Science, 2Donnelly Centre for Cellular and Biomolecular Research and 3Banting and Best Department of Medical Research, University of Toronto, Toronto, Ontario, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Department of Computer Science, 2Donnelly Centre for Cellular and Biomolecular Research and 3Banting and Best Department of Medical Research, University of Toronto, Toronto, Ontario, Canada","institution_ids":["https://openalex.org/I185261750"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5071031693","display_name":"Ryan Lilien","orcid":null},"institutions":[{"id":"https://openalex.org/I185261750","display_name":"University of Toronto","ror":"https://ror.org/03dbr7087","country_code":"CA","type":"education","lineage":["https://openalex.org/I185261750"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Ryan H. Lilien","raw_affiliation_strings":["1 Department of Computer Science, 2Donnelly Centre for Cellular and Biomolecular Research and 3Banting and Best Department of Medical Research, University of Toronto, Toronto, Ontario, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"1 Department of Computer Science, 2Donnelly Centre for Cellular and Biomolecular Research and 3Banting and Best Department of Medical Research, University of Toronto, Toronto, Ontario, Canada","institution_ids":["https://openalex.org/I185261750"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":[],"corresponding_institution_ids":["https://openalex.org/I185261750"],"apc_list":{"value":3618,"currency":"USD","value_usd":3618},"apc_paid":null,"fwci":4.6094,"has_fulltext":true,"cited_by_count":23,"citation_normalized_percentile":{"value":0.95164076,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":98},"biblio":{"volume":"25","issue":"12","first_page":"i296","last_page":"i304"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7387999892234802,"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":0.7387999892234802,"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":0.18770000338554382,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.012199999764561653,"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/structural-similarity","display_name":"Structural similarity","score":0.6082273125648499},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5823975801467896},{"id":"https://openalex.org/keywords/structural-bioinformatics","display_name":"Structural bioinformatics","score":0.5378913283348083},{"id":"https://openalex.org/keywords/leverage","display_name":"Leverage (statistics)","score":0.5185511708259583},{"id":"https://openalex.org/keywords/similarity","display_name":"Similarity (geometry)","score":0.5127283334732056},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5085276365280151},{"id":"https://openalex.org/keywords/template","display_name":"Template","score":0.49788856506347656},{"id":"https://openalex.org/keywords/set","display_name":"Set (abstract data type)","score":0.4572524428367615},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.42599067091941833},{"id":"https://openalex.org/keywords/binding-site","display_name":"Binding site","score":0.41741782426834106},{"id":"https://openalex.org/keywords/protein-structure","display_name":"Protein structure","score":0.39867138862609863},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.39160338044166565},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.34416744112968445},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3415295481681824},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.32354289293289185},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.2551324665546417},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.21462935209274292},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.19364234805107117},{"id":"https://openalex.org/keywords/genetics","display_name":"Genetics","score":0.0925683081150055}],"concepts":[{"id":"https://openalex.org/C139489369","wikidata":"https://www.wikidata.org/wiki/Q770846","display_name":"Structural similarity","level":2,"score":0.6082273125648499},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5823975801467896},{"id":"https://openalex.org/C69131567","wikidata":"https://www.wikidata.org/wiki/Q2068215","display_name":"Structural bioinformatics","level":3,"score":0.5378913283348083},{"id":"https://openalex.org/C153083717","wikidata":"https://www.wikidata.org/wiki/Q6535263","display_name":"Leverage (statistics)","level":2,"score":0.5185511708259583},{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.5127283334732056},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5085276365280151},{"id":"https://openalex.org/C82714645","wikidata":"https://www.wikidata.org/wiki/Q438331","display_name":"Template","level":2,"score":0.49788856506347656},{"id":"https://openalex.org/C177264268","wikidata":"https://www.wikidata.org/wiki/Q1514741","display_name":"Set (abstract data type)","level":2,"score":0.4572524428367615},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.42599067091941833},{"id":"https://openalex.org/C107824862","wikidata":"https://www.wikidata.org/wiki/Q616005","display_name":"Binding site","level":2,"score":0.41741782426834106},{"id":"https://openalex.org/C47701112","wikidata":"https://www.wikidata.org/wiki/Q735188","display_name":"Protein structure","level":2,"score":0.39867138862609863},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.39160338044166565},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.34416744112968445},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3415295481681824},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.32354289293289185},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.2551324665546417},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.21462935209274292},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.19364234805107117},{"id":"https://openalex.org/C54355233","wikidata":"https://www.wikidata.org/wiki/Q7162","display_name":"Genetics","level":1,"score":0.0925683081150055},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.0},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.0},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0},{"id":"https://openalex.org/C17744445","wikidata":"https://www.wikidata.org/wiki/Q36442","display_name":"Political science","level":0,"score":0.0},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","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":"D000465","descriptor_name":"Algorithms","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D001665","descriptor_name":"Binding Sites","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":"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":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011487","descriptor_name":"Protein Conformation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D011506","descriptor_name":"Proteins","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D019295","descriptor_name":"Computational Biology","qualifier_ui":"Q000379","qualifier_name":"methods","is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D030562","descriptor_name":"Databases, Protein","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":3,"locations":[{"id":"doi:10.1093/bioinformatics/btp204","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp204","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/12/i296/48994742/bioinformatics_25_12_i296.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},{"id":"pmid:19478002","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/19478002","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":"Bioinformatics (Oxford, England)","raw_type":null},{"id":"pmh:oai:europepmc.org:1855989","is_oa":false,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/2687958","pdf_url":null,"source":{"id":"https://openalex.org/S4306400806","display_name":"Europe PMC (PubMed Central)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I1303153112","host_organization_name":"European Bioinformatics Institute","host_organization_lineage":["https://openalex.org/I1303153112"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":null,"raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1093/bioinformatics/btp204","is_oa":true,"landing_page_url":"https://doi.org/10.1093/bioinformatics/btp204","pdf_url":"https://academic.oup.com/bioinformatics/article-pdf/25/12/i296/48994742/bioinformatics_25_12_i296.pdf","source":{"id":"https://openalex.org/S52395412","display_name":"Bioinformatics","issn_l":"1367-4803","issn":["1367-4803","1367-4811"],"is_oa":false,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310311648","host_organization_name":"Oxford University Press","host_organization_lineage":["https://openalex.org/P4310311648","https://openalex.org/P4310311647"],"host_organization_lineage_names":["Oxford University Press","University of Oxford"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Bioinformatics","raw_type":"journal-article"},"sustainable_development_goals":[{"display_name":"Good health and well-being","score":0.6399999856948853,"id":"https://metadata.un.org/sdg/3"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320306137","display_name":"Bill and Melinda Gates Foundation","ror":"https://ror.org/0456r8d26"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2146076890.pdf","grobid_xml":"https://content.openalex.org/works/W2146076890.grobid-xml"},"referenced_works_count":40,"referenced_works":["https://openalex.org/W56333015","https://openalex.org/W1963538288","https://openalex.org/W1974638435","https://openalex.org/W1986154009","https://openalex.org/W1993976538","https://openalex.org/W2006322600","https://openalex.org/W2019096305","https://openalex.org/W2019951137","https://openalex.org/W2030650909","https://openalex.org/W2031194866","https://openalex.org/W2042647264","https://openalex.org/W2058463742","https://openalex.org/W2060495448","https://openalex.org/W2073900163","https://openalex.org/W2082287671","https://openalex.org/W2085261163","https://openalex.org/W2088534163","https://openalex.org/W2091563009","https://openalex.org/W2091734240","https://openalex.org/W2094022774","https://openalex.org/W2095855913","https://openalex.org/W2101590367","https://openalex.org/W2111973517","https://openalex.org/W2112946416","https://openalex.org/W2117164735","https://openalex.org/W2117319571","https://openalex.org/W2119315546","https://openalex.org/W2119505104","https://openalex.org/W2130479394","https://openalex.org/W2132620282","https://openalex.org/W2135338271","https://openalex.org/W2146940292","https://openalex.org/W2152500739","https://openalex.org/W2152964937","https://openalex.org/W2165232124","https://openalex.org/W2171074980","https://openalex.org/W2494768458","https://openalex.org/W4245338895","https://openalex.org/W4285719527","https://openalex.org/W6827109394"],"related_works":["https://openalex.org/W2036702733","https://openalex.org/W2163614321","https://openalex.org/W2740792986","https://openalex.org/W2169395813","https://openalex.org/W2037442899","https://openalex.org/W2727102365","https://openalex.org/W2113993025","https://openalex.org/W2014499409","https://openalex.org/W2039737743","https://openalex.org/W2124268279"],"abstract_inverted_index":{"MOTIVATION:":[0],"The":[1,124,232],"ability":[2,194],"to":[3,79,100,167,195,201,214],"predict":[4,202],"binding":[5,35,82,107,175,203,224],"profiles":[6,36],"for":[7,37,91,177],"an":[8],"arbitrary":[9],"protein":[10,22],"can":[11],"significantly":[12],"improve":[13],"the":[14,81,106,112,133,140,151,193],"areas":[15],"of":[16,33,84,109,120,126,135,145,209],"drug":[17,217,243],"discovery,":[18],"lead":[19,246],"optimization":[20],"and":[21,150,173,200,245],"function":[23],"prediction.":[24],"At":[25],"present,":[26],"there":[27],"are":[28,156,165],"no":[29],"successful":[30],"algorithms":[31],"capable":[32],"predicting":[34],"novel":[38,86],"proteins.":[39],"Existing":[40],"methods":[41,74],"typically":[42],"rely":[43],"on":[44],"manually":[45],"curated":[46],"templates":[47],"or":[48,89],"entire":[49],"active":[50,87,113],"site":[51,88,114],"comparison.":[52],"Consequently,":[53],"they":[54,155],"perform":[55,174],"best":[56],"when":[57,77],"analyzing":[58],"proteins":[59,66,68,178],"sharing":[60],"significant":[61,183],"structural":[62,143,162,171,184],"similarity":[63,185],"with":[64,186,229],"known":[65,121,187,230],"(i.e.":[67],"resulting":[69],"from":[70],"divergent":[71],"evolution).":[72],"These":[73],"fall":[75],"short":[76],"used":[78],"characterize":[80],"profile":[83,225],"a":[85,93,117,206,223],"one":[90],"which":[92,154],"template":[94],"is":[95,227],"not":[96,130,181],"available.":[97],"In":[98],"contrast":[99],"previous":[101],"approaches,":[102],"our":[103,127,219,236],"method":[104,152],"characterizes":[105],"preferences":[108],"sub-cavities":[110,199],"within":[111],"by":[115,153],"exploiting":[116],"large":[118],"set":[119,208],"protein-ligand":[122,210],"complexes.":[123,211],"uniqueness":[125],"approach":[128],"lies":[129],"only":[131,159],"in":[132,139,241],"consideration":[134],"sub-cavities,":[136,147],"but":[137],"also":[138],"more":[141],"complete":[142],"representation":[144],"these":[146],"their":[148],"parametrization":[149],"compared.":[157],"By":[158],"requiring":[160],"local":[161],"similarity,":[163],"we":[164],"able":[166],"leverage":[168],"previously":[169],"unused":[170],"information":[172],"inference":[176],"that":[179,226,235],"do":[180],"share":[182],"systems.":[188],"RESULTS:":[189],"Our":[190],"algorithm":[191,220,237],"demonstrates":[192],"accurately":[196],"cluster":[197],"similar":[198],"patterns":[204],"across":[205],"diverse":[207],"When":[212],"applied":[213],"two":[215],"high-profile":[216],"targets,":[218],"successfully":[221],"generates":[222],"consistent":[228],"inhibitors.":[231],"results":[233],"suggest":[234],"should":[238],"be":[239],"useful":[240],"structure-based":[242],"discovery":[244],"optimization.":[247]},"counts_by_year":[{"year":2020,"cited_by_count":2},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":4},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":4}],"updated_date":"2026-06-26T08:34:08.712188","created_date":"2025-10-10T00:00:00"}
