{"id":"https://openalex.org/W2056177030","doi":"https://doi.org/10.1021/ci00011a012","title":"New method for rapid characterization of molecular shapes: applications in drug design","display_name":"New method for rapid characterization of molecular shapes: applications in drug design","publication_year":1993,"publication_date":"1993-01-01","ids":{"openalex":"https://openalex.org/W2056177030","doi":"https://doi.org/10.1021/ci00011a012","mag":"2056177030","pmid":"https://pubmed.ncbi.nlm.nih.gov/8440755"},"language":"en","primary_location":{"id":"doi:10.1021/ci00011a012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00011a012","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/A5054753004","display_name":"Ramaswamy Nilakantan","orcid":null},"institutions":[],"countries":[],"is_corresponding":true,"raw_author_name":"R. Nilakantan","raw_affiliation_strings":["Lederle Laboratories, American Cyanamid Company, Pearl River, New York 10965"],"affiliations":[{"raw_affiliation_string":"Lederle Laboratories, American Cyanamid Company, Pearl River, New York 10965","institution_ids":[]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5081729396","display_name":"Norman Bauman","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"N. Bauman","raw_affiliation_strings":[],"affiliations":[]},{"author_position":"last","author":{"id":"https://openalex.org/A5074738968","display_name":"R. Venkataraghavan","orcid":null},"institutions":[],"countries":[],"is_corresponding":false,"raw_author_name":"R. Venkataraghavan","raw_affiliation_strings":[],"affiliations":[]}],"institutions":[],"countries_distinct_count":0,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5054753004"],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":8.1352,"has_fulltext":false,"cited_by_count":84,"citation_normalized_percentile":{"value":0.97894239,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":89,"max":96},"biblio":{"volume":"33","issue":"1","first_page":"79","last_page":"85"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9697999954223633,"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":0.9697999954223633,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9097999930381775,"subfield":{"id":"https://openalex.org/subfields/1607","display_name":"Spectroscopy"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/characterization","display_name":"Characterization (materials science)","score":0.6959623098373413},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.45757102966308594},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.4548114836215973},{"id":"https://openalex.org/keywords/materials-science","display_name":"Materials science","score":0.27184760570526123},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.2650282382965088},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.09328451752662659},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.08967792987823486}],"concepts":[{"id":"https://openalex.org/C2780841128","wikidata":"https://www.wikidata.org/wiki/Q5073781","display_name":"Characterization (materials science)","level":2,"score":0.6959623098373413},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.45757102966308594},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.4548114836215973},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.27184760570526123},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.2650282382965088},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.09328451752662659},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.08967792987823486}],"mesh":[{"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":"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":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D012985","descriptor_name":"Software Design","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":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D016208","descriptor_name":"Databases, Factual","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci00011a012","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci00011a012","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:8440755","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/8440755","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":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":0,"referenced_works":[],"related_works":["https://openalex.org/W2748952813","https://openalex.org/W3107994849","https://openalex.org/W4247143848","https://openalex.org/W2735573198","https://openalex.org/W2009883749","https://openalex.org/W2390279801","https://openalex.org/W29442446","https://openalex.org/W2358668433","https://openalex.org/W2376932109","https://openalex.org/W2001405890"],"abstract_inverted_index":{"We":[0],"present":[1],"a":[2,14,17,31,48,55,62],"method":[3,40,50,71],"for":[4,58],"the":[5,35],"rapid":[6,32],"quantitative":[7],"shape":[8,63],"match":[9],"between":[10],"two":[11],"molecules":[12],"or":[13,46],"molecule":[15],"and":[16,44,67],"template,":[18],"using":[19],"atom":[20],"triplets":[21],"as":[22,30,47],"descriptors.":[23],"This":[24],"technique":[25],"can":[26],"be":[27],"used":[28],"either":[29],"screen":[33],"preceding":[34],"computationally":[36],"expensive":[37],"shape-based":[38],"docking":[39],"developed":[41],"by":[42],"Kuntz":[43],"co-workers":[45],"stand-alone":[49],"to":[51,61],"rank":[52],"compounds":[53],"in":[54,74],"large":[56],"database":[57],"their":[59],"fit":[60],"template.":[64],"The":[65],"merits":[66],"limitations":[68],"of":[69],"this":[70],"are":[72],"discussed":[73],"detail":[75],"with":[76],"examples.":[77]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":1},{"year":2022,"cited_by_count":1},{"year":2020,"cited_by_count":2},{"year":2019,"cited_by_count":1},{"year":2018,"cited_by_count":1},{"year":2016,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2014,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":2}],"updated_date":"2026-01-13T01:12:25.745995","created_date":"2025-10-10T00:00:00"}