{"id":"https://openalex.org/W2028527278","doi":"https://doi.org/10.4018/ijcmam.2014010104","title":"Rational Drug Design","display_name":"Rational Drug Design","publication_year":2014,"publication_date":"2014-01-01","ids":{"openalex":"https://openalex.org/W2028527278","doi":"https://doi.org/10.4018/ijcmam.2014010104","mag":"2028527278"},"language":"en","primary_location":{"id":"doi:10.4018/ijcmam.2014010104","is_oa":false,"landing_page_url":"https://doi.org/10.4018/ijcmam.2014010104","pdf_url":null,"source":{"id":"https://openalex.org/S141528356","display_name":"International Journal of Computational Models and Algorithms in Medicine","issn_l":"1947-3133","issn":["1947-3133","1947-3141"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Computational Models and Algorithms in Medicine","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/A5026525918","display_name":"Khaled Barakat","orcid":"https://orcid.org/0000-0002-3567-7279"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]},{"id":"https://openalex.org/I66513531","display_name":"Fayoum University","ror":"https://ror.org/023gzwx10","country_code":"EG","type":"education","lineage":["https://openalex.org/I66513531"]}],"countries":["CA","EG"],"is_corresponding":false,"raw_author_name":"Khaled H. Barakat","raw_affiliation_strings":["Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Canada & Department of Engineering, Mathematics and Physics, Fayoum University, Fayoum, Egypt"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Canada & Department of Engineering, Mathematics and Physics, Fayoum University, Fayoum, Egypt","institution_ids":["https://openalex.org/I154425047","https://openalex.org/I66513531"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5090612228","display_name":"Michael Houghton","orcid":"https://orcid.org/0000-0003-3762-6771"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Michael Houghton","raw_affiliation_strings":["Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Li Ka Shing Institute of Virology, University of Alberta, Edmonton, Canada","institution_ids":["https://openalex.org/I154425047"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5078830342","display_name":"D. Lorne Tyrrel","orcid":null},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"D. Lorne Tyrrel","raw_affiliation_strings":["Li Ka Shing Institute of Virology, Department of Medical Microbiology and Immunology, University of Alberta, Edmonton, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Li Ka Shing Institute of Virology, Department of Medical Microbiology and Immunology, University of Alberta, Edmonton, Canada","institution_ids":["https://openalex.org/I154425047"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5082024795","display_name":"Jack A. Tuszy\u0144ski","orcid":"https://orcid.org/0000-0001-9976-0429"},"institutions":[{"id":"https://openalex.org/I154425047","display_name":"University of Alberta","ror":"https://ror.org/0160cpw27","country_code":"CA","type":"education","lineage":["https://openalex.org/I154425047"]}],"countries":["CA"],"is_corresponding":false,"raw_author_name":"Jack A. Tuszynski","raw_affiliation_strings":["Department of Oncology, Department of Physics, University of Alberta, Edmonton, Canada"],"raw_orcid":null,"affiliations":[{"raw_affiliation_string":"Department of Oncology, Department of Physics, University of Alberta, Edmonton, Canada","institution_ids":["https://openalex.org/I154425047"]}]}],"institutions":[],"countries_distinct_count":2,"institutions_distinct_count":2,"corresponding_author_ids":[],"corresponding_institution_ids":[],"apc_list":null,"apc_paid":null,"fwci":1.7466,"has_fulltext":false,"cited_by_count":6,"citation_normalized_percentile":{"value":0.84502401,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":90,"max":97},"biblio":{"volume":"4","issue":"1","first_page":"59","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":1.0,"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":1.0,"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/T10274","display_name":"Synthesis and biological activity","score":0.9905999898910522,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"field":{"id":"https://openalex.org/fields/16","display_name":"Chemistry"},"domain":{"id":"https://openalex.org/domains/3","display_name":"Physical Sciences"}},{"id":"https://openalex.org/T11440","display_name":"Click Chemistry and Applications","score":0.9771999716758728,"subfield":{"id":"https://openalex.org/subfields/1605","display_name":"Organic Chemistry"},"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/computer-science","display_name":"Computer science","score":0.7193081378936768},{"id":"https://openalex.org/keywords/drug-design","display_name":"Drug design","score":0.6153441071510315},{"id":"https://openalex.org/keywords/drug","display_name":"Drug","score":0.5165430903434753},{"id":"https://openalex.org/keywords/variety","display_name":"Variety (cybernetics)","score":0.5080916881561279},{"id":"https://openalex.org/keywords/class","display_name":"Class (philosophy)","score":0.43777936697006226},{"id":"https://openalex.org/keywords/rational-design","display_name":"Rational design","score":0.4183118939399719},{"id":"https://openalex.org/keywords/management-science","display_name":"Management science","score":0.38464510440826416},{"id":"https://openalex.org/keywords/risk-analysis","display_name":"Risk analysis (engineering)","score":0.33787164092063904},{"id":"https://openalex.org/keywords/data-science","display_name":"Data science","score":0.3283868432044983},{"id":"https://openalex.org/keywords/artificial-intelligence","display_name":"Artificial intelligence","score":0.27243494987487793},{"id":"https://openalex.org/keywords/bioinformatics","display_name":"Bioinformatics","score":0.1883074939250946},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.13219672441482544},{"id":"https://openalex.org/keywords/nanotechnology","display_name":"Nanotechnology","score":0.13195568323135376},{"id":"https://openalex.org/keywords/engineering","display_name":"Engineering","score":0.11478975415229797},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.10053279995918274},{"id":"https://openalex.org/keywords/pharmacology","display_name":"Pharmacology","score":0.07787072658538818}],"concepts":[{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.7193081378936768},{"id":"https://openalex.org/C192071366","wikidata":"https://www.wikidata.org/wiki/Q2991682","display_name":"Drug design","level":2,"score":0.6153441071510315},{"id":"https://openalex.org/C2780035454","wikidata":"https://www.wikidata.org/wiki/Q8386","display_name":"Drug","level":2,"score":0.5165430903434753},{"id":"https://openalex.org/C136197465","wikidata":"https://www.wikidata.org/wiki/Q1729295","display_name":"Variety (cybernetics)","level":2,"score":0.5080916881561279},{"id":"https://openalex.org/C2777212361","wikidata":"https://www.wikidata.org/wiki/Q5127848","display_name":"Class (philosophy)","level":2,"score":0.43777936697006226},{"id":"https://openalex.org/C53105671","wikidata":"https://www.wikidata.org/wiki/Q14777816","display_name":"Rational design","level":2,"score":0.4183118939399719},{"id":"https://openalex.org/C539667460","wikidata":"https://www.wikidata.org/wiki/Q2414942","display_name":"Management science","level":1,"score":0.38464510440826416},{"id":"https://openalex.org/C112930515","wikidata":"https://www.wikidata.org/wiki/Q4389547","display_name":"Risk analysis (engineering)","level":1,"score":0.33787164092063904},{"id":"https://openalex.org/C2522767166","wikidata":"https://www.wikidata.org/wiki/Q2374463","display_name":"Data science","level":1,"score":0.3283868432044983},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.27243494987487793},{"id":"https://openalex.org/C60644358","wikidata":"https://www.wikidata.org/wiki/Q128570","display_name":"Bioinformatics","level":1,"score":0.1883074939250946},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.13219672441482544},{"id":"https://openalex.org/C171250308","wikidata":"https://www.wikidata.org/wiki/Q11468","display_name":"Nanotechnology","level":1,"score":0.13195568323135376},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.11478975415229797},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.10053279995918274},{"id":"https://openalex.org/C98274493","wikidata":"https://www.wikidata.org/wiki/Q128406","display_name":"Pharmacology","level":1,"score":0.07787072658538818},{"id":"https://openalex.org/C192562407","wikidata":"https://www.wikidata.org/wiki/Q228736","display_name":"Materials science","level":0,"score":0.0}],"mesh":[],"locations_count":1,"locations":[{"id":"doi:10.4018/ijcmam.2014010104","is_oa":false,"landing_page_url":"https://doi.org/10.4018/ijcmam.2014010104","pdf_url":null,"source":{"id":"https://openalex.org/S141528356","display_name":"International Journal of Computational Models and Algorithms in Medicine","issn_l":"1947-3133","issn":["1947-3133","1947-3141"],"is_oa":false,"is_in_doaj":false,"is_core":true,"host_organization":"https://openalex.org/P4310320424","host_organization_name":"IGI Global","host_organization_lineage":["https://openalex.org/P4310320424"],"host_organization_lineage_names":["IGI Global"],"type":"journal"},"license":null,"license_id":null,"version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"International Journal of Computational Models and Algorithms in Medicine","raw_type":"journal-article"}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","score":0.4699999988079071,"display_name":"Good health and well-being"}],"awards":[],"funders":[],"has_content":{"grobid_xml":false,"pdf":false},"content_urls":null,"referenced_works_count":124,"referenced_works":["https://openalex.org/W1509196567","https://openalex.org/W1513150088","https://openalex.org/W1573009101","https://openalex.org/W1575639801","https://openalex.org/W1593266894","https://openalex.org/W1605578858","https://openalex.org/W1707232238","https://openalex.org/W1906861545","https://openalex.org/W1963723282","https://openalex.org/W1964684914","https://openalex.org/W1964692086","https://openalex.org/W1967348240","https://openalex.org/W1970658820","https://openalex.org/W1971458166","https://openalex.org/W1971603507","https://openalex.org/W1971949659","https://openalex.org/W1973180272","https://openalex.org/W1973191530","https://openalex.org/W1974392545","https://openalex.org/W1977173978","https://openalex.org/W1977633077","https://openalex.org/W1979966120","https://openalex.org/W1984078422","https://openalex.org/W1985588649","https://openalex.org/W1985953075","https://openalex.org/W1986165628","https://openalex.org/W1986240377","https://openalex.org/W1986357594","https://openalex.org/W1986568494","https://openalex.org/W1986671430","https://openalex.org/W1988909822","https://openalex.org/W1989563793","https://openalex.org/W1990137109","https://openalex.org/W1990451437","https://openalex.org/W1993096939","https://openalex.org/W1993466303","https://openalex.org/W1994067196","https://openalex.org/W1995089537","https://openalex.org/W1995852445","https://openalex.org/W1996613188","https://openalex.org/W1997807864","https://openalex.org/W1998791246","https://openalex.org/W1999228108","https://openalex.org/W2002063031","https://openalex.org/W2002139280","https://openalex.org/W2003122642","https://openalex.org/W2003356525","https://openalex.org/W2006197769","https://openalex.org/W2006420867","https://openalex.org/W2007066406","https://openalex.org/W2019732485","https://openalex.org/W2021083597","https://openalex.org/W2023571753","https://openalex.org/W2024829861","https://openalex.org/W2026141986","https://openalex.org/W2031290814","https://openalex.org/W2032139821","https://openalex.org/W2033994061","https://openalex.org/W2039047003","https://openalex.org/W2039709045","https://openalex.org/W2040496005","https://openalex.org/W2041205020","https://openalex.org/W2041206203","https://openalex.org/W2042071104","https://openalex.org/W2043360059","https://openalex.org/W2046311259","https://openalex.org/W2047509756","https://openalex.org/W2050456292","https://openalex.org/W2050607701","https://openalex.org/W2051987027","https://openalex.org/W2052030759","https://openalex.org/W2052367365","https://openalex.org/W2053112186","https://openalex.org/W2053324092","https://openalex.org/W2055410316","https://openalex.org/W2058659664","https://openalex.org/W2059864723","https://openalex.org/W2061079400","https://openalex.org/W2062378498","https://openalex.org/W2062845058","https://openalex.org/W2067455153","https://openalex.org/W2068672372","https://openalex.org/W2071717945","https://openalex.org/W2072682248","https://openalex.org/W2073081213","https://openalex.org/W2074370114","https://openalex.org/W2076351642","https://openalex.org/W2080561258","https://openalex.org/W2080653934","https://openalex.org/W2089850459","https://openalex.org/W2090020204","https://openalex.org/W2090043682","https://openalex.org/W2091734240","https://openalex.org/W2093689439","https://openalex.org/W2098935621","https://openalex.org/W2102377211","https://openalex.org/W2103300124","https://openalex.org/W2107705485","https://openalex.org/W2112101018","https://openalex.org/W2112903372","https://openalex.org/W2112912103","https://openalex.org/W2114212850","https://openalex.org/W2114779636","https://openalex.org/W2118587156","https://openalex.org/W2121895929","https://openalex.org/W2125268750","https://openalex.org/W2128332459","https://openalex.org/W2129425310","https://openalex.org/W2134765475","https://openalex.org/W2135732933","https://openalex.org/W2137551797","https://openalex.org/W2140268969","https://openalex.org/W2140328654","https://openalex.org/W2140571075","https://openalex.org/W2156527651","https://openalex.org/W2166103367","https://openalex.org/W2169077388","https://openalex.org/W2171839634","https://openalex.org/W2174113149","https://openalex.org/W2208203352","https://openalex.org/W2401168217","https://openalex.org/W2410443343","https://openalex.org/W2463191826","https://openalex.org/W4296588184"],"related_works":["https://openalex.org/W2375593122","https://openalex.org/W2142728655","https://openalex.org/W36558656","https://openalex.org/W1974559214","https://openalex.org/W2090043682","https://openalex.org/W3211004259","https://openalex.org/W2809190237","https://openalex.org/W4386165652","https://openalex.org/W2955037487","https://openalex.org/W2080152438"],"abstract_inverted_index":{"For":[0],"the":[1,43,75,91,104,107,138,143],"past":[2],"three":[3],"decades":[4],"rationale":[5],"drug":[6,22,72,112,126],"design":[7,113],"(RDD)":[8],"has":[9],"been":[10,27,40],"developing":[11],"as":[12],"an":[13],"innovative,":[14],"rapid":[15],"and":[16,29,35,103,135,140],"successful":[17],"way":[18],"to":[19],"discover":[20],"new":[21],"candidates.":[23],"Many":[24],"strategies":[25],"have":[26,39],"followed":[28],"several":[30],"targets":[31],"with":[32],"diverse":[33],"structures":[34],"different":[36],"biological":[37],"roles":[38],"investigated.":[41],"Despite":[42],"variety":[44],"of":[45,98,106,131,142],"computational":[46],"tools":[47,114],"available,":[48,102],"one":[49],"can":[50,59,83],"broadly":[51],"divide":[52],"them":[53],"into":[54],"two":[55],"major":[56],"classes":[57],"that":[58],"be":[60,84],"adopted":[61],"either":[62],"separately":[63],"or":[64,81],"in":[65,124],"combination.":[66],"The":[67],"first":[68],"class":[69],"involves":[70],"structure-based":[71],"design,":[73,127],"when":[74,94],"target's":[76],"3-dimensional":[77],"structure":[78,105],"is":[79,101,109],"available":[80],"it":[82],"computationally":[85],"generated":[86],"using":[87],"homology":[88],"modeling.":[89],"On":[90],"other":[92],"hand,":[93],"only":[95],"a":[96,129],"set":[97],"active":[99],"molecules":[100],"target":[108],"unknown,":[110],"ligand-based":[111],"are":[115],"usually":[116],"used.":[117,146],"This":[118],"review":[119],"describes":[120],"some":[121],"recent":[122],"advances":[123],"rational":[125],"summarizes":[128],"number":[130],"their":[132],"practical":[133],"applications,":[134],"discusses":[136],"both":[137],"advantages":[139],"shortcomings":[141],"various":[144],"techniques":[145]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2016,"cited_by_count":3},{"year":2015,"cited_by_count":2}],"updated_date":"2026-07-22T07:51:19.307946","created_date":"2025-10-10T00:00:00"}
