{"id":"https://openalex.org/W1966988260","doi":"https://doi.org/10.1021/ci0256384","title":"A Novel Subshape Molecular Descriptor","display_name":"A Novel Subshape Molecular Descriptor","publication_year":2003,"publication_date":"2003-07-26","ids":{"openalex":"https://openalex.org/W1966988260","doi":"https://doi.org/10.1021/ci0256384","mag":"1966988260","pmid":"https://pubmed.ncbi.nlm.nih.gov/14502497"},"language":"en","primary_location":{"id":"doi:10.1021/ci0256384","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0256384","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","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/A5110947280","display_name":"Santosh Putta","orcid":null},"institutions":[{"id":"https://openalex.org/I1320351128","display_name":"Delta Air Lines (United States)","ror":"https://ror.org/03g9c1e75","country_code":"US","type":"company","lineage":["https://openalex.org/I1320351128"]},{"id":"https://openalex.org/I118787663","display_name":"Maxygen (United States)","ror":"https://ror.org/00sqg3532","country_code":"US","type":"company","lineage":["https://openalex.org/I118787663"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Santosh Putta","raw_affiliation_strings":["Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063","Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063, USA"],"affiliations":[{"raw_affiliation_string":"Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063","institution_ids":["https://openalex.org/I118787663","https://openalex.org/I1320351128"]},{"raw_affiliation_string":"Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063, USA","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5054284746","display_name":"John Eksterowicz","orcid":null},"institutions":[{"id":"https://openalex.org/I1320351128","display_name":"Delta Air Lines (United States)","ror":"https://ror.org/03g9c1e75","country_code":"US","type":"company","lineage":["https://openalex.org/I1320351128"]},{"id":"https://openalex.org/I118787663","display_name":"Maxygen (United States)","ror":"https://ror.org/00sqg3532","country_code":"US","type":"company","lineage":["https://openalex.org/I118787663"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"John Eksterowicz","raw_affiliation_strings":["Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063"],"affiliations":[{"raw_affiliation_string":"Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063","institution_ids":["https://openalex.org/I118787663","https://openalex.org/I1320351128"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5087574034","display_name":"Christian Lemmen","orcid":"https://orcid.org/0000-0002-4264-6657"},"institutions":[{"id":"https://openalex.org/I118787663","display_name":"Maxygen (United States)","ror":"https://ror.org/00sqg3532","country_code":"US","type":"company","lineage":["https://openalex.org/I118787663"]},{"id":"https://openalex.org/I1320351128","display_name":"Delta Air Lines (United States)","ror":"https://ror.org/03g9c1e75","country_code":"US","type":"company","lineage":["https://openalex.org/I1320351128"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Christian Lemmen","raw_affiliation_strings":["Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063"],"affiliations":[{"raw_affiliation_string":"Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063","institution_ids":["https://openalex.org/I118787663","https://openalex.org/I1320351128"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5077923989","display_name":"Robert Stanton","orcid":"https://orcid.org/0000-0002-6684-5087"},"institutions":[{"id":"https://openalex.org/I1320351128","display_name":"Delta Air Lines (United States)","ror":"https://ror.org/03g9c1e75","country_code":"US","type":"company","lineage":["https://openalex.org/I1320351128"]},{"id":"https://openalex.org/I118787663","display_name":"Maxygen (United States)","ror":"https://ror.org/00sqg3532","country_code":"US","type":"company","lineage":["https://openalex.org/I118787663"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Robert Stanton","raw_affiliation_strings":["Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063"],"affiliations":[{"raw_affiliation_string":"Deltagen Research Labs, 740 Bay Road, Redwood City, California 94063","institution_ids":["https://openalex.org/I118787663","https://openalex.org/I1320351128"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5110947280"],"corresponding_institution_ids":["https://openalex.org/I118787663","https://openalex.org/I1320351128"],"apc_list":null,"apc_paid":null,"fwci":3.1911,"has_fulltext":false,"cited_by_count":35,"citation_normalized_percentile":{"value":0.91810538,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":98},"biblio":{"volume":"43","issue":"5","first_page":"1623","last_page":"1635"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9994000196456909,"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":0.9994000196456909,"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":0.9936000108718872,"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":0.989300012588501,"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/similarity","display_name":"Similarity (geometry)","score":0.7234203219413757},{"id":"https://openalex.org/keywords/matching","display_name":"Matching (statistics)","score":0.6491529941558838},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.552825927734375},{"id":"https://openalex.org/keywords/feature","display_name":"Feature (linguistics)","score":0.5473523139953613},{"id":"https://openalex.org/keywords/representation","display_name":"Representation (politics)","score":0.5348706841468811},{"id":"https://openalex.org/keywords/pattern-recognition","display_name":"Pattern recognition (psychology)","score":0.5081400871276855},{"id":"https://openalex.org/keywords/sampling","display_name":"Sampling (signal processing)","score":0.48845067620277405},{"id":"https://openalex.org/keywords/template","display_name":"Template","score":0.4541555941104889},{"id":"https://openalex.org/keywords/algorithm","display_name":"Algorithm","score":0.4448704719543457},{"id":"https://openalex.org/keywords/filter","display_name":"Filter (signal processing)","score":0.42751646041870117},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.41213154792785645},{"id":"https://openalex.org/keywords/biological-system","display_name":"Biological system","score":0.3836568593978882},{"id":"https://openalex.org/keywords/mathematics","display_name":"Mathematics","score":0.30099353194236755},{"id":"https://openalex.org/keywords/computer-vision","display_name":"Computer vision","score":0.13657832145690918},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.12510168552398682},{"id":"https://openalex.org/keywords/image","display_name":"Image (mathematics)","score":0.11067581176757812}],"concepts":[{"id":"https://openalex.org/C103278499","wikidata":"https://www.wikidata.org/wiki/Q254465","display_name":"Similarity (geometry)","level":3,"score":0.7234203219413757},{"id":"https://openalex.org/C165064840","wikidata":"https://www.wikidata.org/wiki/Q1321061","display_name":"Matching (statistics)","level":2,"score":0.6491529941558838},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.552825927734375},{"id":"https://openalex.org/C2776401178","wikidata":"https://www.wikidata.org/wiki/Q12050496","display_name":"Feature (linguistics)","level":2,"score":0.5473523139953613},{"id":"https://openalex.org/C2776359362","wikidata":"https://www.wikidata.org/wiki/Q2145286","display_name":"Representation (politics)","level":3,"score":0.5348706841468811},{"id":"https://openalex.org/C153180895","wikidata":"https://www.wikidata.org/wiki/Q7148389","display_name":"Pattern recognition (psychology)","level":2,"score":0.5081400871276855},{"id":"https://openalex.org/C140779682","wikidata":"https://www.wikidata.org/wiki/Q210868","display_name":"Sampling (signal processing)","level":3,"score":0.48845067620277405},{"id":"https://openalex.org/C82714645","wikidata":"https://www.wikidata.org/wiki/Q438331","display_name":"Template","level":2,"score":0.4541555941104889},{"id":"https://openalex.org/C11413529","wikidata":"https://www.wikidata.org/wiki/Q8366","display_name":"Algorithm","level":1,"score":0.4448704719543457},{"id":"https://openalex.org/C106131492","wikidata":"https://www.wikidata.org/wiki/Q3072260","display_name":"Filter (signal processing)","level":2,"score":0.42751646041870117},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.41213154792785645},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3836568593978882},{"id":"https://openalex.org/C33923547","wikidata":"https://www.wikidata.org/wiki/Q395","display_name":"Mathematics","level":0,"score":0.30099353194236755},{"id":"https://openalex.org/C31972630","wikidata":"https://www.wikidata.org/wiki/Q844240","display_name":"Computer vision","level":1,"score":0.13657832145690918},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.12510168552398682},{"id":"https://openalex.org/C115961682","wikidata":"https://www.wikidata.org/wiki/Q860623","display_name":"Image (mathematics)","level":2,"score":0.11067581176757812},{"id":"https://openalex.org/C94625758","wikidata":"https://www.wikidata.org/wiki/Q7163","display_name":"Politics","level":2,"score":0.0},{"id":"https://openalex.org/C138885662","wikidata":"https://www.wikidata.org/wiki/Q5891","display_name":"Philosophy","level":0,"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/C41895202","wikidata":"https://www.wikidata.org/wiki/Q8162","display_name":"Linguistics","level":1,"score":0.0},{"id":"https://openalex.org/C105795698","wikidata":"https://www.wikidata.org/wiki/Q12483","display_name":"Statistics","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/C199539241","wikidata":"https://www.wikidata.org/wiki/Q7748","display_name":"Law","level":1,"score":0.0}],"mesh":[],"locations_count":2,"locations":[{"id":"doi:10.1021/ci0256384","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci0256384","pdf_url":null,"source":{"id":"https://openalex.org/S171559003","display_name":"Journal of Chemical Information and Computer Sciences","issn_l":"0095-2338","issn":["0095-2338","1520-5142"],"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 Computer Sciences","raw_type":"journal-article"},{"id":"pmid:14502497","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/14502497","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 computer sciences","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":12,"referenced_works":["https://openalex.org/W1575639801","https://openalex.org/W1971458166","https://openalex.org/W1996770801","https://openalex.org/W2003861094","https://openalex.org/W2017395661","https://openalex.org/W2031468326","https://openalex.org/W2064514012","https://openalex.org/W2066977772","https://openalex.org/W2072049337","https://openalex.org/W2130479394","https://openalex.org/W2136567909","https://openalex.org/W2155686036"],"related_works":["https://openalex.org/W2899084033","https://openalex.org/W2317873522","https://openalex.org/W2546942002","https://openalex.org/W2970216048","https://openalex.org/W2786306966","https://openalex.org/W2382607599","https://openalex.org/W2374959876","https://openalex.org/W2521850565","https://openalex.org/W1497005071","https://openalex.org/W2003169404"],"abstract_inverted_index":{"Molecules":[0],"with":[1],"similar":[2,8,95],"shapes":[3,57],"and":[4,61,85,119,133],"features":[5],"often":[6,31],"have":[7],"biological":[9],"activity.":[10],"Several":[11],"computational":[12],"approaches":[13],"search":[14],"chemical":[15,80],"databases":[16],"for":[17,38],"new":[18,52],"leads":[19],"or":[20],"templates":[21],"based":[22],"on":[23],"overall":[24,46],"molecular":[25,56],"shape":[26,47,73,120],"similarity.":[27,48,65],"However,":[28],"active":[29],"molecules":[30],"present":[32,50],"critical":[33],"subshapes":[34],"that":[35],"are":[36,108],"required":[37],"binding,":[39],"which":[40,74],"may":[41],"be":[42],"missed":[43],"by":[44,93],"comparing":[45],"We":[49,66,88],"a":[51,68],"approach":[53,124],"to":[54,62,78,127],"compare":[55],"of":[58,71],"different":[59],"sizes":[60],"calculate":[63],"subshape":[64],"developed":[67],"skeletal":[69],"representation":[70],"the":[72],"is":[75,125],"topologically":[76],"unrelated":[77],"covalent":[79],"connectivity.":[81],"This":[82,97],"simplifies":[83],"rotational":[84],"translational":[86],"sampling.":[87],"test":[89],"initial":[90],"possible":[91],"alignments":[92],"matching":[94,121],"triangles.":[96],"triangle-matching":[98],"filter":[99],"rapidly":[100],"eliminates":[101],"most":[102],"geometrically":[103],"impossible":[104],"matches.":[105],"Surviving":[106],"matches":[107],"filtered":[109],"further":[110],"in":[111],"successive":[112],"stages.":[113],"These":[114],"stages":[115],"involve":[116],"direction,":[117],"feature,":[118],"procedures.":[122],"Our":[123],"applied":[126],"several":[128],"situations":[129],"demonstrating":[130],"lead":[131],"discovery":[132],"evolution.":[134]},"counts_by_year":[{"year":2021,"cited_by_count":1},{"year":2019,"cited_by_count":1},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":2},{"year":2012,"cited_by_count":1}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}