{"id":"https://openalex.org/W1973725457","doi":"https://doi.org/10.1007/s10822-013-9698-7","title":"Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery","display_name":"Fragment-based Shape Signatures: a new tool for virtual screening and drug discovery","publication_year":2013,"publication_date":"2013-12-01","ids":{"openalex":"https://openalex.org/W1973725457","doi":"https://doi.org/10.1007/s10822-013-9698-7","mag":"1973725457","pmid":"https://pubmed.ncbi.nlm.nih.gov/24366428"},"language":"en","primary_location":{"id":"doi:10.1007/s10822-013-9698-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-013-9698-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-013-9698-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"type":"article","indexed_in":["crossref","pubmed"],"open_access":{"is_oa":true,"oa_status":"hybrid","oa_url":"https://link.springer.com/content/pdf/10.1007/s10822-013-9698-7.pdf","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5036906677","display_name":"Randy J. Zauhar","orcid":"https://orcid.org/0009-0001-6807-3834"},"institutions":[{"id":"https://openalex.org/I110357561","display_name":"University of the Sciences","ror":"https://ror.org/048gmay44","country_code":"US","type":"education","lineage":["https://openalex.org/I110357561"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Randy J. Zauhar","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of the Sciences, 600 S. 43rd Street, Philadelphia, PA, 19104, USA, r.zauhar@usciences.edu","Department of Chemistry and Biochemistry, University of the Sciences,Philadelphia,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of the Sciences, 600 S. 43rd Street, Philadelphia, PA, 19104, USA, r.zauhar@usciences.edu","institution_ids":["https://openalex.org/I110357561"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of the Sciences,Philadelphia,USA","institution_ids":["https://openalex.org/I110357561"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5071315709","display_name":"Eleonora Gianti","orcid":"https://orcid.org/0000-0003-2892-2771"},"institutions":[{"id":"https://openalex.org/I110357561","display_name":"University of the Sciences","ror":"https://ror.org/048gmay44","country_code":"US","type":"education","lineage":["https://openalex.org/I110357561"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Eleonora Gianti","raw_affiliation_strings":["Department of Chemistry and Biochemistry, University of the Sciences, Philadelphia, USA","Department of Chemistry and Biochemistry, University of the Sciences,Philadelphia,USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of the Sciences, Philadelphia, USA","institution_ids":["https://openalex.org/I110357561"]},{"raw_affiliation_string":"Department of Chemistry and Biochemistry, University of the Sciences,Philadelphia,USA","institution_ids":["https://openalex.org/I110357561"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5069238430","display_name":"William J. Welsh","orcid":"https://orcid.org/0000-0002-5618-2072"},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"William J. Welsh","raw_affiliation_strings":["Department of Pharmacology, Robert Wood Johnson Medical School, University of Medicine and Dentistry of New Jersey, Piscataway, USA"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Pharmacology, Robert Wood Johnson Medical School, University of Medicine and Dentistry of New Jersey, Piscataway, USA","institution_ids":[]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5036906677"],"corresponding_institution_ids":["https://openalex.org/I110357561"],"apc_list":{"value":3690,"currency":"USD","value_usd":3690},"apc_paid":{"value":3690,"currency":"USD","value_usd":3690},"fwci":2.8506,"has_fulltext":true,"cited_by_count":17,"citation_normalized_percentile":{"value":0.90213997,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"27","issue":"12","first_page":"1009","last_page":"1036"},"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":0.9961000084877014,"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9952999949455261,"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/fragment","display_name":"Fragment (logic)","score":0.7553306221961975},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.6955468654632568},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.6709803938865662},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.6576932668685913},{"id":"https://openalex.org/keywords/tracing","display_name":"Tracing","score":0.6302750110626221},{"id":"https://openalex.org/keywords/measure","display_name":"Measure (data warehouse)","score":0.5747122764587402},{"id":"https://openalex.org/keywords/partition","display_name":"Partition (number theory)","score":0.5238573551177979},{"id":"https://openalex.org/keywords/data-mining","display_name":"Data mining","score":0.4675741493701935},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.35362130403518677},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.35007524490356445},{"id":"https://openalex.org/keywords/theoretical-computer-science","display_name":"Theoretical computer science","score":0.332825243473053},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.22202157974243164},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.127264142036438},{"id":"https://openalex.org/keywords/programming-language","display_name":"Programming language","score":0.09792029857635498}],"concepts":[{"id":"https://openalex.org/C2776235265","wikidata":"https://www.wikidata.org/wiki/Q18392052","display_name":"Fragment (logic)","level":2,"score":0.7553306221961975},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.6955468654632568},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.6709803938865662},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.6576932668685913},{"id":"https://openalex.org/C138673069","wikidata":"https://www.wikidata.org/wiki/Q322229","display_name":"Tracing","level":2,"score":0.6302750110626221},{"id":"https://openalex.org/C2780009758","wikidata":"https://www.wikidata.org/wiki/Q6804172","display_name":"Measure (data warehouse)","level":2,"score":0.5747122764587402},{"id":"https://openalex.org/C42812","wikidata":"https://www.wikidata.org/wiki/Q1082910","display_name":"Partition (number theory)","level":2,"score":0.5238573551177979},{"id":"https://openalex.org/C124101348","wikidata":"https://www.wikidata.org/wiki/Q172491","display_name":"Data mining","level":1,"score":0.4675741493701935},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.35362130403518677},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.35007524490356445},{"id":"https://openalex.org/C80444323","wikidata":"https://www.wikidata.org/wiki/Q2878974","display_name":"Theoretical computer science","level":1,"score":0.332825243473053},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.22202157974243164},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.127264142036438},{"id":"https://openalex.org/C199360897","wikidata":"https://www.wikidata.org/wiki/Q9143","display_name":"Programming language","level":1,"score":0.09792029857635498},{"id":"https://openalex.org/C114614502","wikidata":"https://www.wikidata.org/wiki/Q76592","display_name":"Combinatorics","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},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0}],"mesh":[{"descriptor_ui":"D000726","descriptor_name":"Androgen Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000726","descriptor_name":"Androgen Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D000726","descriptor_name":"Androgen Antagonists","qualifier_ui":"Q000378","qualifier_name":"metabolism","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":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D004353","descriptor_name":"Drug Evaluation, Preclinical","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D006801","descriptor_name":"Humans","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":"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":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000378","qualifier_name":"metabolism","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D011944","descriptor_name":"Receptors, Androgen","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013329","descriptor_name":"Structure-Activity Relationship","qualifier_ui":null,"qualifier_name":null,"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":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D015394","descriptor_name":"Molecular Structure","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054852","descriptor_name":"Small Molecule Libraries","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":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":5,"locations":[{"id":"doi:10.1007/s10822-013-9698-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-013-9698-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-013-9698-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},{"id":"pmid:24366428","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24366428","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 computer-aided molecular design","raw_type":null},{"id":"pmh:oai:europepmc.org:2871904","is_oa":false,"landing_page_url":"http://europepmc.org/articles/PMC3880490","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":"","raw_type":"Text"},{"id":"pmh:oai:pubmedcentral.nih.gov:3880490","is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/3880490","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":"J Comput Aided Mol Des","raw_type":"Text"},{"id":"pmh:oai:scholarshare.temple.edu:20.500.12613/5356","is_oa":false,"landing_page_url":"http://hdl.handle.net/20.500.12613/5356","pdf_url":null,"source":{"id":"https://openalex.org/S4306402624","display_name":"TUScholarShare (Temple University)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"host_organization":"https://openalex.org/I84392919","host_organization_name":"Temple University","host_organization_lineage":["https://openalex.org/I84392919"],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"","raw_type":"Journal Article"}],"best_oa_location":{"id":"doi:10.1007/s10822-013-9698-7","is_oa":true,"landing_page_url":"https://doi.org/10.1007/s10822-013-9698-7","pdf_url":"https://link.springer.com/content/pdf/10.1007/s10822-013-9698-7.pdf","source":{"id":"https://openalex.org/S64621741","display_name":"Journal of Computer-Aided Molecular Design","issn_l":"0920-654X","issn":["0920-654X","1573-4951"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310319900","host_organization_name":"Springer Science+Business Media","host_organization_lineage":["https://openalex.org/P4310319900","https://openalex.org/P4310319965"],"host_organization_lineage_names":["Springer Science+Business Media","Springer Nature"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computer-Aided Molecular Design","raw_type":"journal-article"},"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.699999988079071}],"awards":[{"id":"https://openalex.org/G979940031","display_name":null,"funder_award_id":"P-30 ES-005022","funder_id":"https://openalex.org/F4320337361","funder_display_name":"National Institute of Environmental Health Sciences"}],"funders":[{"id":"https://openalex.org/F4320337361","display_name":"National Institute of Environmental Health Sciences","ror":"https://ror.org/00j4k1h63"}],"has_content":{"grobid_xml":true,"pdf":true},"content_urls":{"pdf":"https://content.openalex.org/works/W1973725457.pdf","grobid_xml":"https://content.openalex.org/works/W1973725457.grobid-xml"},"referenced_works_count":57,"referenced_works":["https://openalex.org/W578260548","https://openalex.org/W631957326","https://openalex.org/W1489896549","https://openalex.org/W1601495365","https://openalex.org/W1968826930","https://openalex.org/W1971180577","https://openalex.org/W1974037880","https://openalex.org/W1975691556","https://openalex.org/W1979025156","https://openalex.org/W1981076832","https://openalex.org/W1984591534","https://openalex.org/W1985588649","https://openalex.org/W1990724722","https://openalex.org/W1991483463","https://openalex.org/W1996104333","https://openalex.org/W2004360551","https://openalex.org/W2005307153","https://openalex.org/W2005445463","https://openalex.org/W2006138763","https://openalex.org/W2009423060","https://openalex.org/W2017184248","https://openalex.org/W2017358597","https://openalex.org/W2021832765","https://openalex.org/W2027423337","https://openalex.org/W2027482274","https://openalex.org/W2031168104","https://openalex.org/W2039709045","https://openalex.org/W2048574852","https://openalex.org/W2050083547","https://openalex.org/W2051381895","https://openalex.org/W2052420006","https://openalex.org/W2054881399","https://openalex.org/W2055203668","https://openalex.org/W2062792224","https://openalex.org/W2064293531","https://openalex.org/W2068449210","https://openalex.org/W2070624290","https://openalex.org/W2071791280","https://openalex.org/W2072180710","https://openalex.org/W2076071607","https://openalex.org/W2078387857","https://openalex.org/W2086729168","https://openalex.org/W2102346307","https://openalex.org/W2102377211","https://openalex.org/W2106383417","https://openalex.org/W2111149301","https://openalex.org/W2113928234","https://openalex.org/W2127760066","https://openalex.org/W2129153475","https://openalex.org/W2132665968","https://openalex.org/W2135732933","https://openalex.org/W2159883885","https://openalex.org/W2176516200","https://openalex.org/W2218250169","https://openalex.org/W2401795965","https://openalex.org/W2413169921","https://openalex.org/W3022684790"],"related_works":["https://openalex.org/W2044905153","https://openalex.org/W2081852949","https://openalex.org/W2154777073","https://openalex.org/W2291637318","https://openalex.org/W2441526113","https://openalex.org/W2058770899","https://openalex.org/W4200193829","https://openalex.org/W3168301681","https://openalex.org/W2207919439","https://openalex.org/W49337613"],"abstract_inverted_index":{"Since":[0],"its":[1,52,62,214],"introduction":[2],"in":[3,13,127,154,228],"2003,":[4],"the":[5,58,71,81,90,94,105,125,130,159,169,173,177,186,199,207,210,241],"Shape":[6,202,244],"Signatures":[7,245],"method":[8,59,82,211],"has":[9,60,107,164],"been":[10,108],"successfully":[11],"applied":[12,227],"a":[14,23,54,194],"number":[15],"of":[16,57,67,93,172,179,198,209,247],"drug":[17],"design":[18],"projects.":[19],"Because":[20],"it":[21,40],"uses":[22],"ray-tracing":[24],"approach":[25,106,223],"to":[26,35,49,64,87,98,110,122,166,217],"directly":[27],"measure":[28,89],"molecular":[29],"shape":[30],"and":[31,45,77,96,121,140,142,181,204],"properties":[32],"(as":[33],"opposed":[34],"relying":[36],"on":[37],"chemical":[38,72,161],"structure),":[39],"excels":[41],"at":[42],"scaffold":[43],"hopping,":[44],"is":[46],"extraordinarily":[47],"easy":[48],"use.":[50],"Despite":[51],"advantages,":[53],"significant":[55],"drawback":[56],"hampered":[61],"application":[63],"certain":[65],"classes":[66],"problems;":[68],"namely,":[69],"when":[70],"structures":[73],"considered":[74],"are":[75,135,138,145],"large":[76],"contain":[78],"heterogeneous":[79],"ring-systems,":[80],"produces":[83],"descriptors":[84,134,246],"that":[85,137,184],"tend":[86],"merely":[88],"overall":[91],"size":[92],"molecule,":[95],"begin":[97],"lose":[99],"selective":[100,170],"power.":[101],"To":[102],"remedy":[103],"this,":[104],"reformulated":[109],"automatically":[111],"decompose":[112],"compounds":[113],"into":[114,235],"fragments":[115,150,153],"using":[116],"ring":[117],"systems":[118],"as":[119],"anchors,":[120],"likewise":[123],"partition":[124],"ray-trace":[126],"accordance":[128],"with":[129,158],"fragment":[131],"assignments.":[132],"Subsequently,":[133],"generated":[136],"fragment-based,":[139],"query":[141,149],"target":[143,152],"molecules":[144],"compared":[146],"by":[147,212],"mapping":[148],"onto":[151],"all":[155],"ways":[156],"consistent":[157],"underlying":[160],"connectivity.":[162],"This":[163],"proven":[165],"greatly":[167],"extend":[168],"power":[171],"method,":[174],"while":[175],"maintaining":[176],"ease":[178],"use":[180],"scaffold-hopping":[182],"capabilities":[183],"characterized":[185],"original":[187],"implementation.":[188],"In":[189],"this":[190],"work,":[191],"we":[192,205],"provide":[193],"full":[195],"conceptual":[196],"description":[197],"next":[200],"generation":[201],"Signatures,":[203],"underline":[206],"advantages":[208],"discussing":[213],"practical":[215],"applications":[216],"ligand-based":[218],"virtual":[219],"screening.":[220],"The":[221],"new":[222,242],"can":[224,237],"also":[225],"be":[226,238],"receptor-based":[229],"mode,":[230],"where":[231],"protein-binding":[232],"sites":[233],"(partitioned":[234],"subsites)":[236],"matched":[239],"against":[240],"fragment-based":[243],"library":[248],"compounds.":[249]},"counts_by_year":[{"year":2026,"cited_by_count":1},{"year":2021,"cited_by_count":2},{"year":2020,"cited_by_count":1},{"year":2018,"cited_by_count":3},{"year":2017,"cited_by_count":2},{"year":2016,"cited_by_count":2},{"year":2015,"cited_by_count":5},{"year":2014,"cited_by_count":1}],"updated_date":"2026-08-01T09:00:35.917206","created_date":"2025-10-10T00:00:00"}
