{"id":"https://openalex.org/W2138156880","doi":"https://doi.org/10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","title":"A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening","display_name":"A randomized kinematics-based approach to pharmacophore-constrained conformational search and database screening","publication_year":2000,"publication_date":"2000-07-15","ids":{"openalex":"https://openalex.org/W2138156880","doi":"https://doi.org/10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","mag":"2138156880"},"language":"en","primary_location":{"id":"doi:10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},"type":"article","indexed_in":["crossref"],"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/A5065104734","display_name":"Steven M. LaValle","orcid":"https://orcid.org/0000-0003-4841-2584"},"institutions":[{"id":"https://openalex.org/I173911158","display_name":"Iowa State University","ror":"https://ror.org/04rswrd78","country_code":"US","type":"education","lineage":["https://openalex.org/I173911158"]}],"countries":["US"],"is_corresponding":true,"raw_author_name":"Steven M. LaValle","raw_affiliation_strings":["Department of Computer Science, 204 Atanasoff Hall, Iowa State University, Ames, Iowa 50011"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, 204 Atanasoff Hall, Iowa State University, Ames, Iowa 50011","institution_ids":["https://openalex.org/I173911158"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5038773829","display_name":"Paul W. Finn","orcid":null},"institutions":[{"id":"https://openalex.org/I189718659","display_name":"Pfizer (United Kingdom)","ror":"https://ror.org/04x4v8p40","country_code":"GB","type":"company","lineage":["https://openalex.org/I180857899","https://openalex.org/I189718659"]}],"countries":["GB"],"is_corresponding":false,"raw_author_name":"Paul W. Finn","raw_affiliation_strings":["Pfizer Central Research, Sandwich, Kent, United Kingdom","Pfizer Central Research. Sandwich, Kent, United Kingdom"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Pfizer Central Research, Sandwich, Kent, United Kingdom","institution_ids":["https://openalex.org/I189718659"]},{"raw_affiliation_string":"Pfizer Central Research. Sandwich, Kent, United Kingdom","institution_ids":["https://openalex.org/I189718659"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5067205988","display_name":"Lydia E. Kavraki","orcid":"https://orcid.org/0000-0003-0699-8038"},"institutions":[{"id":"https://openalex.org/I74775410","display_name":"Rice University","ror":"https://ror.org/008zs3103","country_code":"US","type":"education","lineage":["https://openalex.org/I74775410"]}],"countries":["US"],"is_corresponding":false,"raw_author_name":"Lydia E. Kavraki","raw_affiliation_strings":["Department of Computer Science, Rice University, Houston, Texas","DEPARTMENT OF COMPUTER SCIENCE RICE UNIVERSITY HOUSTON,#R#TEXAS"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Computer Science, Rice University, Houston, Texas","institution_ids":["https://openalex.org/I74775410"]},{"raw_affiliation_string":"DEPARTMENT OF COMPUTER SCIENCE RICE UNIVERSITY HOUSTON,#R#TEXAS","institution_ids":["https://openalex.org/I74775410"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5114247093","display_name":"Jean\u2010Claude Latombe","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":"Jean-Claude Latombe","raw_affiliation_strings":["Computer Science Department, Stanford University, Stanford, California","Computer Science Dept., Stanford University, Stanford, California"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Computer Science Department, Stanford University, Stanford, California","institution_ids":["https://openalex.org/I97018004"]},{"raw_affiliation_string":"Computer Science Dept., Stanford University, Stanford, California","institution_ids":["https://openalex.org/I97018004"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":4,"corresponding_author_ids":["https://openalex.org/A5065104734"],"corresponding_institution_ids":["https://openalex.org/I173911158"],"apc_list":{"value":4840,"currency":"USD","value_usd":4840},"apc_paid":null,"fwci":3.7237,"has_fulltext":false,"cited_by_count":36,"citation_normalized_percentile":{"value":0.93534418,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"21","issue":"9","first_page":"731","last_page":"747"},"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/T10911","display_name":"Chemical Synthesis and Analysis","score":0.9995999932289124,"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/T10908","display_name":"Analytical Chemistry and Chromatography","score":0.9958000183105469,"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/pharmacophore","display_name":"Pharmacophore","score":0.9745354652404785},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.631770670413971},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.4208764135837555},{"id":"https://openalex.org/keywords/database","display_name":"Database","score":0.41853049397468567},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.37248602509498596},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.3639077842235565},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.324552059173584},{"id":"https://openalex.org/keywords/stereochemistry","display_name":"Stereochemistry","score":0.18870940804481506},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.07104259729385376}],"concepts":[{"id":"https://openalex.org/C56173144","wikidata":"https://www.wikidata.org/wiki/Q1539893","display_name":"Pharmacophore","level":2,"score":0.9745354652404785},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.631770670413971},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.4208764135837555},{"id":"https://openalex.org/C77088390","wikidata":"https://www.wikidata.org/wiki/Q8513","display_name":"Database","level":1,"score":0.41853049397468567},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.37248602509498596},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.3639077842235565},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.324552059173584},{"id":"https://openalex.org/C71240020","wikidata":"https://www.wikidata.org/wiki/Q186011","display_name":"Stereochemistry","level":1,"score":0.18870940804481506},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.07104259729385376}],"mesh":[],"locations_count":5,"locations":[{"id":"doi:10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","is_oa":false,"landing_page_url":"https://doi.org/10.1002/(sici)1096-987x(20000715)21:9<731::aid-jcc3>3.0.co;2-r","pdf_url":null,"source":{"id":"https://openalex.org/S21117631","display_name":"Journal of Computational Chemistry","issn_l":"0192-8651","issn":["0192-8651","1096-987X"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320595","host_organization_name":"Wiley","host_organization_lineage":["https://openalex.org/P4310320595"],"host_organization_lineage_names":["Wiley"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Journal of Computational Chemistry","raw_type":"journal-article"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.116.1013","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.116.1013","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cs.rpi.edu/~sakella/rmp03/presentations/papers/jcc00.ps","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.126.842","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.126.842","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cs.uiuc.edu/~lavalle/papers/LavFinKavLat00.ps.gz","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.19.43","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.19.43","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://www.cs.rice.edu/CS/Robotics/papers/./lavalle2000rand-kinem-pharmaco.pdf","raw_type":"text"},{"id":"pmh:oai:CiteSeerX.psu:10.1.1.34.7442","is_oa":false,"landing_page_url":"http://citeseerx.ist.psu.edu/viewdoc/summary?doi=10.1.1.34.7442","pdf_url":null,"source":null,"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"http://robotics.stanford.edu/~latombe/papers/jcc/paper.pdf","raw_type":"text"}],"best_oa_location":null,"sustainable_development_goals":[{"score":0.800000011920929,"id":"https://metadata.un.org/sdg/7","display_name":"Affordable and clean energy"}],"awards":[],"funders":[{"id":"https://openalex.org/F4320332759","display_name":"Pfizer UK","ror":"https://ror.org/04x4v8p40"}],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":39,"referenced_works":["https://openalex.org/W101508493","https://openalex.org/W585670370","https://openalex.org/W1516027685","https://openalex.org/W1519817819","https://openalex.org/W1555601014","https://openalex.org/W1967373130","https://openalex.org/W1970079183","https://openalex.org/W1971409743","https://openalex.org/W1971458166","https://openalex.org/W1974201845","https://openalex.org/W1976199584","https://openalex.org/W1978431904","https://openalex.org/W1980029715","https://openalex.org/W1985583908","https://openalex.org/W1986139296","https://openalex.org/W1987910020","https://openalex.org/W1988256217","https://openalex.org/W1988563251","https://openalex.org/W1990322371","https://openalex.org/W1995852445","https://openalex.org/W2022074454","https://openalex.org/W2024044281","https://openalex.org/W2028799636","https://openalex.org/W2037111659","https://openalex.org/W2046490757","https://openalex.org/W2053333781","https://openalex.org/W2066224698","https://openalex.org/W2081665003","https://openalex.org/W2082649386","https://openalex.org/W2092352937","https://openalex.org/W2143954925","https://openalex.org/W2149150775","https://openalex.org/W2161634702","https://openalex.org/W2163910647","https://openalex.org/W2319466955","https://openalex.org/W2480825420","https://openalex.org/W2768565525","https://openalex.org/W4242811155","https://openalex.org/W4250501683"],"related_works":["https://openalex.org/W2000397010","https://openalex.org/W2115078847","https://openalex.org/W2062768126","https://openalex.org/W2969563261","https://openalex.org/W2061401330","https://openalex.org/W2055137136","https://openalex.org/W3041915240","https://openalex.org/W2077097504","https://openalex.org/W2586171341","https://openalex.org/W2167386965"],"abstract_inverted_index":{"Computational":[0],"tools":[1],"have":[2],"greatly":[3],"expedited":[4],"the":[5,20,45,49,62,65,70,118,142],"pharmaceutical":[6],"drug":[7,146],"design":[8],"process":[9,18],"in":[10,16,122,141],"recent":[11],"years.":[12],"One":[13],"common":[14],"task":[15],"this":[17,96],"is":[19,98],"search":[21,104,143],"of":[22,48,95,120],"a":[23,33,37,76,89,100,123,131,138],"large":[24],"library":[25],"for":[26,144],"small":[27],"molecules":[28,121],"that":[29,56,64,81,106,125],"can":[30,135],"achieve":[31],"both":[32],"low-energy":[34],"conformation":[35],"and":[36,86,112],"prescribed":[38],"pharmacophore.":[39],"The":[40,92],"pharmacophore":[41,114],"expresses":[42],"constraints":[43],"on":[44,88,99],"3D":[46],"structure":[47],"molecule":[50,66],"by":[51],"specifying":[52],"relative":[53],"atom":[54],"positions":[55],"should":[57],"be":[58],"maintained":[59],"to":[60,108,128],"increase":[61],"likelihood":[63],"will":[67],"bind":[68],"with":[69,130],"receptor":[71],"site.":[72],"This":[73,116],"article":[74,97],"presents":[75],"pharmacophore-based":[77],"database":[78,124],"screening":[79],"system":[80],"has":[82],"been":[83],"designed,":[84],"implemented,":[85],"tested":[87],"molecular":[90],"database.":[91],"primary":[93],"focus":[94],"simple,":[101],"randomized":[102],"conformational":[103],"technique":[105],"attempts":[107],"simultaneously":[109],"reduce":[110],"energy":[111],"maintain":[113],"constraints.":[115],"enables":[117],"identification":[119],"are":[126],"likely":[127],"dock":[129],"given":[132],"protein,":[133],"which":[134],"serve":[136],"as":[137],"powerful":[139],"aid":[140],"better":[145],"candidates.":[147],"\u00a9":[148],"2000":[149,160],"John":[150],"Wiley":[151],"&":[152],"Sons,":[153],"Inc.":[154],"J":[155],"Comput":[156],"Chem":[157],"21:":[158],"731\u2013747,":[159]},"counts_by_year":[{"year":2018,"cited_by_count":1},{"year":2015,"cited_by_count":1},{"year":2013,"cited_by_count":2},{"year":2012,"cited_by_count":3}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
