{"id":"https://openalex.org/W2015613785","doi":"https://doi.org/10.1371/journal.pcbi.1003589","title":"Knowledge-based Fragment Binding Prediction","display_name":"Knowledge-based Fragment Binding Prediction","publication_year":2014,"publication_date":"2014-04-24","ids":{"openalex":"https://openalex.org/W2015613785","doi":"https://doi.org/10.1371/journal.pcbi.1003589","mag":"2015613785","pmid":"https://pubmed.ncbi.nlm.nih.gov/24762971"},"language":"en","primary_location":{"id":"doi:10.1371/journal.pcbi.1003589","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003589","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003589&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003589&type=printable","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5102166909","display_name":"Grace W. Tang","orcid":null},"institutions":[{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Grace W. Tang","raw_affiliation_strings":["Department of Bioengineering, Stanford University, Stanford, California, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioengineering, Stanford University, Stanford, California, United States of America","institution_ids":["https://openalex.org/I97018004"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5084043782","display_name":"Russ B. Altman","orcid":"https://orcid.org/0000-0003-3859-2905"},"institutions":[{"id":"https://openalex.org/I97018004","display_name":"Stanford University","ror":"https://ror.org/00f54p054","country_code":"US","type":"education","lineage":["https://openalex.org/I97018004"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Russ B. Altman","raw_affiliation_strings":["Department of Bioengineering, Stanford University, Stanford, California, United States of America; Department of Genetics, Stanford University, Stanford, California, United States of America","Department of Genetics, Stanford University, Stanford, California, United States of America","Department of Bioengineering, Stanford University, Stanford, California, United States of America"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Bioengineering, Stanford University, Stanford, California, United States of America; Department of Genetics, Stanford University, Stanford, California, United States of America","institution_ids":[]},{"raw_affiliation_string":"Department of Genetics, Stanford University, Stanford, California, United States of America","institution_ids":["https://openalex.org/I97018004"]},{"raw_affiliation_string":"Department of Bioengineering, Stanford University, Stanford, California, United States of America","institution_ids":["https://openalex.org/I97018004"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":2,"corresponding_author_ids":["https://openalex.org/A5084043782"],"corresponding_institution_ids":["https://openalex.org/I97018004"],"apc_list":{"value":2655,"currency":"USD","value_usd":2655},"apc_paid":{"value":2655,"currency":"USD","value_usd":2655},"fwci":5.5075,"has_fulltext":true,"cited_by_count":43,"citation_normalized_percentile":{"value":0.96108151,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":94,"max":99},"biblio":{"volume":"10","issue":"4","first_page":"e1003589","last_page":"e1003589"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9998999834060669,"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":0.9998999834060669,"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":0.991100013256073,"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/T10252","display_name":"Microbial Natural Products and Biosynthesis","score":0.9793999791145325,"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"}}],"keywords":[{"id":"https://openalex.org/keywords/fragment","display_name":"Fragment (logic)","score":0.7345811128616333},{"id":"https://openalex.org/keywords/chemical-space","display_name":"Chemical space","score":0.658733606338501},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6398907899856567},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.6213955283164978},{"id":"https://openalex.org/keywords/small-molecule","display_name":"Small molecule","score":0.5805752277374268},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.572853684425354},{"id":"https://openalex.org/keywords/protein-ligand","display_name":"Protein ligand","score":0.49214285612106323},{"id":"https://openalex.org/keywords/target-protein","display_name":"Target protein","score":0.4409821927547455},{"id":"https://openalex.org/keywords/resolution","display_name":"Resolution (logic)","score":0.4350017309188843},{"id":"https://openalex.org/keywords/knowledge-base","display_name":"Knowledge base","score":0.4134064018726349},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.39123013615608215},{"id":"https://openalex.org/keywords/machine-learning","display_name":"Machine learning","score":0.329155832529068},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.328880250453949},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.3131347894668579},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.3035491108894348},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.2364332377910614},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.2038159966468811},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.15626388788223267}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.7345811128616333},{"id":"https://openalex.org/C99726746","wikidata":"https://www.wikidata.org/wiki/Q906396","display_name":"Chemical space","level":3,"score":0.658733606338501},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6398907899856567},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.6213955283164978},{"id":"https://openalex.org/C161624437","wikidata":"https://www.wikidata.org/wiki/Q1988322","display_name":"Small molecule","level":2,"score":0.5805752277374268},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.572853684425354},{"id":"https://openalex.org/C109095088","wikidata":"https://www.wikidata.org/wiki/Q899107","display_name":"Protein ligand","level":2,"score":0.49214285612106323},{"id":"https://openalex.org/C2780430158","wikidata":"https://www.wikidata.org/wiki/Q7685902","display_name":"Target protein","level":3,"score":0.4409821927547455},{"id":"https://openalex.org/C138268822","wikidata":"https://www.wikidata.org/wiki/Q1051925","display_name":"Resolution (logic)","level":2,"score":0.4350017309188843},{"id":"https://openalex.org/C4554734","wikidata":"https://www.wikidata.org/wiki/Q593744","display_name":"Knowledge base","level":2,"score":0.4134064018726349},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.39123013615608215},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.329155832529068},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.328880250453949},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.3131347894668579},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.3035491108894348},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.2364332377910614},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.2038159966468811},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.15626388788223267},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0}],"mesh":[{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D008958","descriptor_name":"Models, Molecular","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D011485","descriptor_name":"Protein Binding","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":"D019359","descriptor_name":"Knowledge","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019359","descriptor_name":"Knowledge","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D019359","descriptor_name":"Knowledge","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true}],"locations_count":6,"locations":[{"id":"doi:10.1371/journal.pcbi.1003589","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003589","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003589&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},{"id":"pmid:24762971","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24762971","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":"PLoS computational biology","raw_type":null},{"id":"pmh:oai:doaj.org/article:f5f13f86fd164876ab8053b1c99e4bff","is_oa":true,"landing_page_url":"https://doaj.org/article/f5f13f86fd164876ab8053b1c99e4bff","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","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":"cc-by-sa","license_id":"https://openalex.org/licenses/cc-by-sa","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Computational Biology, Vol 10, Iss 4, p e1003589 (2014)","raw_type":"article"},{"id":"pmh:oai:europepmc.org:2979339","is_oa":true,"landing_page_url":"http://europepmc.org/articles/PMC3998881","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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Text"},{"id":"pmh:oai:figshare.com:article/1006685","is_oa":true,"landing_page_url":"https://figshare.com/articles/dataset/_Knowledge_based_Fragment_Binding_Prediction_/1006685","pdf_url":null,"source":{"id":"https://openalex.org/S4377196282","display_name":"Figshare","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I4210132348","host_organization_name":"Figshare (United Kingdom)","host_organization_lineage":["https://openalex.org/I4210132348"],"host_organization_lineage_names":[],"type":"repository"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Dataset"},{"id":"pmh:oai:pubmedcentral.nih.gov:3998881","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3998881","pdf_url":null,"source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"PLoS Comput Biol","raw_type":"Text"}],"best_oa_location":{"id":"doi:10.1371/journal.pcbi.1003589","is_oa":true,"landing_page_url":"https://doi.org/10.1371/journal.pcbi.1003589","pdf_url":"https://journals.plos.org/ploscompbiol/article/file?id=10.1371/journal.pcbi.1003589&type=printable","source":{"id":"https://openalex.org/S86033158","display_name":"PLoS Computational Biology","issn_l":"1553-734X","issn":["1553-734X","1553-7358"],"is_oa":true,"is_in_doaj":true,"is_core":true,"host_organization":"https://openalex.org/P4310315706","host_organization_name":"Public Library of Science","host_organization_lineage":["https://openalex.org/P4310315706"],"host_organization_lineage_names":["Public Library of Science"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"PLoS Computational Biology","raw_type":"journal-article"},"sustainable_development_goals":[],"awards":[{"id":"https://openalex.org/G1325793420","display_name":null,"funder_award_id":"R01 LM005652","funder_id":"https://openalex.org/F4320337372","funder_display_name":"U.S. National Library of Medicine"},{"id":"https://openalex.org/G1914228612","display_name":null,"funder_award_id":"R01 GM102365","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G4956821184","display_name":null,"funder_award_id":"U54 GM072970","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"},{"id":"https://openalex.org/G5304332109","display_name":null,"funder_award_id":"NIH LM05652","funder_id":"https://openalex.org/F4320337372","funder_display_name":"U.S. National Library of Medicine"},{"id":"https://openalex.org/G6411790401","display_name":null,"funder_award_id":"LM05652","funder_id":"https://openalex.org/F4320332161","funder_display_name":"National Institutes of Health"},{"id":"https://openalex.org/G8090482019","display_name":null,"funder_award_id":"GM72970","funder_id":"https://openalex.org/F4320337354","funder_display_name":"National Institute of General Medical Sciences"}],"funders":[{"id":"https://openalex.org/F4320315933","display_name":"Siebel Scholars Foundation","ror":null},{"id":"https://openalex.org/F4320332161","display_name":"National Institutes of Health","ror":"https://ror.org/01cwqze88"},{"id":"https://openalex.org/F4320337354","display_name":"National Institute of General Medical Sciences","ror":"https://ror.org/04q48ey07"},{"id":"https://openalex.org/F4320337372","display_name":"U.S. National Library of Medicine","ror":"https://ror.org/0060t0j89"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W2015613785.pdf","grobid_xml":"https://content.openalex.org/works/W2015613785.grobid-xml"},"referenced_works_count":69,"referenced_works":["https://openalex.org/W167712241","https://openalex.org/W1502177285","https://openalex.org/W1532714615","https://openalex.org/W1585634379","https://openalex.org/W1601495365","https://openalex.org/W1968682237","https://openalex.org/W1972091733","https://openalex.org/W1972758313","https://openalex.org/W1973951655","https://openalex.org/W1982908032","https://openalex.org/W1996100382","https://openalex.org/W2005095805","https://openalex.org/W2006718226","https://openalex.org/W2006720282","https://openalex.org/W2009358092","https://openalex.org/W2014739829","https://openalex.org/W2017254234","https://openalex.org/W2019048640","https://openalex.org/W2019523557","https://openalex.org/W2027482274","https://openalex.org/W2028279608","https://openalex.org/W2031879122","https://openalex.org/W2035175173","https://openalex.org/W2035221880","https://openalex.org/W2037587486","https://openalex.org/W2040798763","https://openalex.org/W2046258407","https://openalex.org/W2046588282","https://openalex.org/W2047710091","https://openalex.org/W2052750950","https://openalex.org/W2053012672","https://openalex.org/W2066143642","https://openalex.org/W2067300585","https://openalex.org/W2067422847","https://openalex.org/W2070318172","https://openalex.org/W2072528578","https://openalex.org/W2074370114","https://openalex.org/W2076419401","https://openalex.org/W2076643684","https://openalex.org/W2081771568","https://openalex.org/W2083258699","https://openalex.org/W2083403082","https://openalex.org/W2083476805","https://openalex.org/W2089656772","https://openalex.org/W2096739999","https://openalex.org/W2097642323","https://openalex.org/W2111233859","https://openalex.org/W2113939077","https://openalex.org/W2114704115","https://openalex.org/W2114963860","https://openalex.org/W2116976215","https://openalex.org/W2130479394","https://openalex.org/W2133990057","https://openalex.org/W2134815007","https://openalex.org/W2135732933","https://openalex.org/W2142678478","https://openalex.org/W2143000571","https://openalex.org/W2146015448","https://openalex.org/W2154774219","https://openalex.org/W2164088236","https://openalex.org/W2170048458","https://openalex.org/W2170968124","https://openalex.org/W2171783362","https://openalex.org/W2413149565","https://openalex.org/W2792455800","https://openalex.org/W2949504121","https://openalex.org/W2975552996","https://openalex.org/W4245498610","https://openalex.org/W4247904703"],"related_works":["https://openalex.org/W2921492615","https://openalex.org/W2386492977","https://openalex.org/W2904031697","https://openalex.org/W3035079691","https://openalex.org/W2896982708","https://openalex.org/W2765475299","https://openalex.org/W2161203845","https://openalex.org/W2769265168","https://openalex.org/W2135464465","https://openalex.org/W2031727500"],"abstract_inverted_index":{"Target-based":[0],"drug":[1,200],"discovery":[2],"must":[3],"assess":[4],"many":[5,175],"drug-like":[6],"compounds":[7,14],"for":[8,25,57,65,118,207,212],"potential":[9],"activity.":[10],"Focusing":[11],"on":[12,172],"low-molecular-weight":[13],"(fragments)":[15],"can":[16,194],"dramatically":[17],"reduce":[18],"the":[19,41,102,123,133,163],"chemical":[20],"search":[21],"space.":[22],"However,":[23],"approaches":[24,45,67],"determining":[26],"protein-fragment":[27],"interactions":[28],"have":[29,49,110],"limitations.":[30],"Experimental":[31],"assays":[32],"are":[33,184],"time-consuming,":[34],"expensive,":[35],"and":[36,113,169],"not":[37],"always":[38],"applicable.":[39],"At":[40],"same":[42],"time,":[43],"computational":[44,215],"using":[46],"physics-based":[47],"methods":[48],"limited":[50],"accuracy.":[51],"With":[52],"increasing":[53],"high-resolution":[54],"structural":[55,98,124],"data":[56],"protein-ligand":[58],"complexes,":[59],"there":[60],"is":[61],"now":[62],"an":[63],"opportunity":[64],"data-driven":[66],"to":[68,79,130,136,150,158,162,198],"fragment":[69],"binding":[70],"prediction.":[71],"We":[72,90],"present":[73],"FragFEATURE,":[74],"a":[75,86,93,116,127],"machine":[76],"learning":[77],"approach":[78],"predict":[80],"small":[81,103],"molecule":[82,104],"fragments":[83,160,182,192],"preferred":[84,139],"by":[85],"target":[87,128],"protein":[88,97,129,176],"structure.":[89],"first":[91],"create":[92],"knowledge":[94,134],"base":[95,135],"of":[96,186],"environments":[99,125],"annotated":[100],"with":[101,147,166],"substructures":[105,109,149,185],"they":[106],"bind.":[107],"These":[108],"low-molecular":[111],"weight":[112],"serve":[114,195,203],"as":[115,196,204],"proxy":[117],"fragments.":[119,140],"FragFEATURE":[120,189],"then":[121],"compares":[122],"within":[126],"those":[131],"in":[132],"retrieve":[137],"statistically":[138],"It":[141],"merges":[142],"information":[143],"across":[144],"diverse":[145],"ligands":[146],"shared":[148],"generate":[151],"predictions.":[152],"Our":[153],"results":[154],"demonstrate":[155],"FragFEATURE's":[156],"ability":[157],"rediscover":[159],"corresponding":[161],"ligand":[164],"bound":[165],"74%":[167],"precision":[168],"82%":[170],"recall":[171],"average.":[173],"For":[174],"targets,":[177],"it":[178],"identifies":[179],"high":[180],"scoring":[181],"that":[183,193],"known":[187],"inhibitors.":[188],"thus":[190],"predicts":[191],"inputs":[197],"fragment-based":[199],"design":[201],"or":[202,214],"refinement":[205],"criteria":[206],"creating":[208],"target-specific":[209],"compound":[210],"libraries":[211],"experimental":[213],"screening.":[216]},"counts_by_year":[{"year":2025,"cited_by_count":2},{"year":2024,"cited_by_count":2},{"year":2023,"cited_by_count":4},{"year":2022,"cited_by_count":3},{"year":2021,"cited_by_count":5},{"year":2020,"cited_by_count":6},{"year":2019,"cited_by_count":2},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":10}],"updated_date":"2026-06-24T13:16:06.693445","created_date":"2025-10-10T00:00:00"}
