{"id":"https://openalex.org/W2040110902","doi":"https://doi.org/10.1021/ci400427a","title":"Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV-1 NNRTIs","display_name":"Assessing Molecular Docking Tools for Relative Biological Activity Prediction: A Case Study of Triazole HIV-1 NNRTIs","publication_year":2013,"publication_date":"2013-11-22","ids":{"openalex":"https://openalex.org/W2040110902","doi":"https://doi.org/10.1021/ci400427a","mag":"2040110902","pmid":"https://pubmed.ncbi.nlm.nih.gov/24266618"},"language":"en","primary_location":{"id":"doi:10.1021/ci400427a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400427a","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","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/A5080193207","display_name":"Tomasz Fr\u0105czek","orcid":"https://orcid.org/0000-0002-2496-9508"},"institutions":[{"id":"https://openalex.org/I188884621","display_name":"Lodz University of Technology","ror":"https://ror.org/00s8fpf52","country_code":"PL","type":"education","lineage":["https://openalex.org/I188884621"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Tomasz Fr\u0105czek","raw_affiliation_strings":["Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland"],"affiliations":[{"raw_affiliation_string":"Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland","institution_ids":["https://openalex.org/I188884621"]}]},{"author_position":"middle","author":{"id":"https://openalex.org/A5035403793","display_name":"Agata Siwek","orcid":"https://orcid.org/0000-0001-5321-9266"},"institutions":[{"id":"https://openalex.org/I188884621","display_name":"Lodz University of Technology","ror":"https://ror.org/00s8fpf52","country_code":"PL","type":"education","lineage":["https://openalex.org/I188884621"]},{"id":"https://openalex.org/I121032520","display_name":"Medical University of Lublin","ror":"https://ror.org/016f61126","country_code":"PL","type":"education","lineage":["https://openalex.org/I121032520"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Agata Siwek","raw_affiliation_strings":["Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland","Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland","Department#R#of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland","Institute#R#of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego#R#116, 90-924 Lodz, Poland"],"affiliations":[{"raw_affiliation_string":"Department of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland","institution_ids":["https://openalex.org/I121032520"]},{"raw_affiliation_string":"Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland","institution_ids":["https://openalex.org/I188884621"]},{"raw_affiliation_string":"Department#R#of Organic Chemistry, Faculty of Pharmacy, Medical University, Chodzki 4a, 20-093 Lublin, Poland","institution_ids":["https://openalex.org/I121032520"]},{"raw_affiliation_string":"Institute#R#of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego#R#116, 90-924 Lodz, Poland","institution_ids":["https://openalex.org/I188884621"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5027575830","display_name":"Piotr Paneth","orcid":"https://orcid.org/0000-0002-3091-8387"},"institutions":[{"id":"https://openalex.org/I188884621","display_name":"Lodz University of Technology","ror":"https://ror.org/00s8fpf52","country_code":"PL","type":"education","lineage":["https://openalex.org/I188884621"]}],"countries":["PL"],"is_corresponding":false,"raw_author_name":"Piotr Paneth","raw_affiliation_strings":["Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland","Institute#R#of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego#R#116, 90-924 Lodz, Poland"],"affiliations":[{"raw_affiliation_string":"Institute of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego 116, 90-924 Lodz, Poland","institution_ids":["https://openalex.org/I188884621"]},{"raw_affiliation_string":"Institute#R#of Applied Radiation Chemistry, Lodz University of Technology, Zeromskiego#R#116, 90-924 Lodz, Poland","institution_ids":["https://openalex.org/I188884621"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":3,"corresponding_author_ids":["https://openalex.org/A5080193207"],"corresponding_institution_ids":["https://openalex.org/I188884621"],"apc_list":null,"apc_paid":null,"fwci":6.1632,"has_fulltext":false,"cited_by_count":31,"citation_normalized_percentile":{"value":0.96695962,"is_in_top_1_percent":false,"is_in_top_10_percent":true},"cited_by_percentile_year":{"min":90,"max":99},"biblio":{"volume":"53","issue":"12","first_page":"3326","last_page":"3342"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.9986000061035156,"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":0.9986000061035156,"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/T10526","display_name":"HIV/AIDS drug development and treatment","score":0.9947999715805054,"subfield":{"id":"https://openalex.org/subfields/2725","display_name":"Infectious Diseases"},"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/T11440","display_name":"Click Chemistry and Applications","score":0.9891999959945679,"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/docking","display_name":"Docking (animal)","score":0.8000152111053467},{"id":"https://openalex.org/keywords/autodock","display_name":"AutoDock","score":0.7590871453285217},{"id":"https://openalex.org/keywords/azole","display_name":"Azole","score":0.6974238157272339},{"id":"https://openalex.org/keywords/computer-science","display_name":"Computer science","score":0.5435391068458557},{"id":"https://openalex.org/keywords/virtual-screening","display_name":"Virtual screening","score":0.5264276266098022},{"id":"https://openalex.org/keywords/triazole","display_name":"Triazole","score":0.4585646390914917},{"id":"https://openalex.org/keywords/computational-biology","display_name":"Computational biology","score":0.4535175859928131},{"id":"https://openalex.org/keywords/human-immunodeficiency-virus","display_name":"Human immunodeficiency virus (HIV)","score":0.45332542061805725},{"id":"https://openalex.org/keywords/chemistry","display_name":"Chemistry","score":0.36640089750289917},{"id":"https://openalex.org/keywords/combinatorial-chemistry","display_name":"Combinatorial chemistry","score":0.35317325592041016},{"id":"https://openalex.org/keywords/drug-discovery","display_name":"Drug discovery","score":0.3364609181880951},{"id":"https://openalex.org/keywords/antifungal","display_name":"Antifungal","score":0.2804851233959198},{"id":"https://openalex.org/keywords/biology","display_name":"Biology","score":0.13545280694961548},{"id":"https://openalex.org/keywords/biochemistry","display_name":"Biochemistry","score":0.10710000991821289},{"id":"https://openalex.org/keywords/virology","display_name":"Virology","score":0.09566006064414978},{"id":"https://openalex.org/keywords/in-silico","display_name":"In silico","score":0.07654052972793579},{"id":"https://openalex.org/keywords/medicine","display_name":"Medicine","score":0.07324060797691345}],"concepts":[{"id":"https://openalex.org/C41685203","wikidata":"https://www.wikidata.org/wiki/Q1974042","display_name":"Docking (animal)","level":2,"score":0.8000152111053467},{"id":"https://openalex.org/C2780152424","wikidata":"https://www.wikidata.org/wiki/Q4826062","display_name":"AutoDock","level":4,"score":0.7590871453285217},{"id":"https://openalex.org/C2780315139","wikidata":"https://www.wikidata.org/wiki/Q419639","display_name":"Azole","level":3,"score":0.6974238157272339},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.5435391068458557},{"id":"https://openalex.org/C103697762","wikidata":"https://www.wikidata.org/wiki/Q4112105","display_name":"Virtual screening","level":3,"score":0.5264276266098022},{"id":"https://openalex.org/C2777907353","wikidata":"https://www.wikidata.org/wiki/Q903341","display_name":"Triazole","level":2,"score":0.4585646390914917},{"id":"https://openalex.org/C70721500","wikidata":"https://www.wikidata.org/wiki/Q177005","display_name":"Computational biology","level":1,"score":0.4535175859928131},{"id":"https://openalex.org/C3013748606","wikidata":"https://www.wikidata.org/wiki/Q15787","display_name":"Human immunodeficiency virus (HIV)","level":2,"score":0.45332542061805725},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.36640089750289917},{"id":"https://openalex.org/C21951064","wikidata":"https://www.wikidata.org/wiki/Q899212","display_name":"Combinatorial chemistry","level":1,"score":0.35317325592041016},{"id":"https://openalex.org/C74187038","wikidata":"https://www.wikidata.org/wiki/Q1418791","display_name":"Drug discovery","level":2,"score":0.3364609181880951},{"id":"https://openalex.org/C2779548794","wikidata":"https://www.wikidata.org/wiki/Q578726","display_name":"Antifungal","level":2,"score":0.2804851233959198},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.13545280694961548},{"id":"https://openalex.org/C55493867","wikidata":"https://www.wikidata.org/wiki/Q7094","display_name":"Biochemistry","level":1,"score":0.10710000991821289},{"id":"https://openalex.org/C159047783","wikidata":"https://www.wikidata.org/wiki/Q7215","display_name":"Virology","level":1,"score":0.09566006064414978},{"id":"https://openalex.org/C2775905019","wikidata":"https://www.wikidata.org/wiki/Q192572","display_name":"In silico","level":3,"score":0.07654052972793579},{"id":"https://openalex.org/C71924100","wikidata":"https://www.wikidata.org/wiki/Q11190","display_name":"Medicine","level":0,"score":0.07324060797691345},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.0},{"id":"https://openalex.org/C104317684","wikidata":"https://www.wikidata.org/wiki/Q7187","display_name":"Gene","level":2,"score":0.0},{"id":"https://openalex.org/C89423630","wikidata":"https://www.wikidata.org/wiki/Q7193","display_name":"Microbiology","level":1,"score":0.0},{"id":"https://openalex.org/C159110408","wikidata":"https://www.wikidata.org/wiki/Q121176","display_name":"Nursing","level":1,"score":0.0}],"mesh":[{"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":"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":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D012984","descriptor_name":"Software","qualifier_ui":null,"qualifier_name":null,"is_major_topic":true},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D013816","descriptor_name":"Thermodynamics","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D014230","descriptor_name":"Triazoles","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000201","qualifier_name":"enzymology","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D015497","descriptor_name":"HIV-1","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D018894","descriptor_name":"Reverse Transcriptase Inhibitors","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D020134","descriptor_name":"Catalytic Domain","qualifier_ui":null,"qualifier_name":null,"is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000037","qualifier_name":"antagonists & inhibitors","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D054303","descriptor_name":"HIV Reverse Transcriptase","qualifier_ui":"Q000737","qualifier_name":"chemistry","is_major_topic":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":false},{"descriptor_ui":"D055808","descriptor_name":"Drug Discovery","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":true},{"descriptor_ui":"D062105","descriptor_name":"Molecular Docking Simulation","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":true}],"locations_count":2,"locations":[{"id":"doi:10.1021/ci400427a","is_oa":false,"landing_page_url":"https://doi.org/10.1021/ci400427a","pdf_url":null,"source":{"id":"https://openalex.org/S167262187","display_name":"Journal of Chemical Information and Modeling","issn_l":"1549-9596","issn":["1549-9596","1549-960X"],"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 Modeling","raw_type":"journal-article"},{"id":"pmid:24266618","is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/24266618","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 modeling","raw_type":null}],"best_oa_location":null,"sustainable_development_goals":[{"id":"https://metadata.un.org/sdg/3","display_name":"Good health and well-being","score":0.8399999737739563}],"awards":[],"funders":[],"has_content":{"pdf":false,"grobid_xml":false},"content_urls":null,"referenced_works_count":66,"referenced_works":["https://openalex.org/W1572529687","https://openalex.org/W1583709336","https://openalex.org/W1586243412","https://openalex.org/W1605578858","https://openalex.org/W1964692086","https://openalex.org/W1969062060","https://openalex.org/W1972148009","https://openalex.org/W1973135750","https://openalex.org/W1975479066","https://openalex.org/W1975691556","https://openalex.org/W1980949045","https://openalex.org/W1983233911","https://openalex.org/W1984234311","https://openalex.org/W1985588649","https://openalex.org/W1998093640","https://openalex.org/W2000050312","https://openalex.org/W2003710118","https://openalex.org/W2005481380","https://openalex.org/W2008518939","https://openalex.org/W2009423060","https://openalex.org/W2014997914","https://openalex.org/W2018888195","https://openalex.org/W2022394955","https://openalex.org/W2026141986","https://openalex.org/W2031168104","https://openalex.org/W2033255134","https://openalex.org/W2035292911","https://openalex.org/W2038542598","https://openalex.org/W2040496005","https://openalex.org/W2041046009","https://openalex.org/W2041189078","https://openalex.org/W2043855224","https://openalex.org/W2052666656","https://openalex.org/W2053818792","https://openalex.org/W2057917289","https://openalex.org/W2061892444","https://openalex.org/W2063380198","https://openalex.org/W2067492598","https://openalex.org/W2068017935","https://openalex.org/W2069293737","https://openalex.org/W2071717945","https://openalex.org/W2072779381","https://openalex.org/W2076707678","https://openalex.org/W2077866319","https://openalex.org/W2078409242","https://openalex.org/W2079153029","https://openalex.org/W2086358466","https://openalex.org/W2087144995","https://openalex.org/W2092420654","https://openalex.org/W2097638191","https://openalex.org/W2098971704","https://openalex.org/W2102377211","https://openalex.org/W2107506448","https://openalex.org/W2114779636","https://openalex.org/W2115133023","https://openalex.org/W2121895929","https://openalex.org/W2122296176","https://openalex.org/W2129228641","https://openalex.org/W2134967712","https://openalex.org/W2140714126","https://openalex.org/W2154386828","https://openalex.org/W2154547603","https://openalex.org/W2160821308","https://openalex.org/W2160916136","https://openalex.org/W2173616003","https://openalex.org/W2180699268"],"related_works":["https://openalex.org/W2089188080","https://openalex.org/W2058674645","https://openalex.org/W2766845742","https://openalex.org/W1594539819","https://openalex.org/W2007257620","https://openalex.org/W2130867670","https://openalex.org/W4213038553","https://openalex.org/W1984029386","https://openalex.org/W4312202637","https://openalex.org/W2336040088"],"abstract_inverted_index":{"Molecular":[0],"docking":[1,19,48,132],"is":[2],"a":[3,25],"technique":[4],"widely":[5],"used":[6],"in":[7,136],"drug":[8],"design.":[9],"Many":[10],"studies":[11,23],"exist":[12],"regarding":[13],"the":[14,97,103,107,130],"general":[15],"accuracy":[16],"of":[17,28,38,62,109,129,141],"various":[18],"programs,":[20],"but":[21],"case":[22],"for":[24,54,115],"given":[26],"group":[27],"related":[29],"compounds":[30],"are":[31],"rare.":[32],"In":[33],"order":[34],"to":[35,57],"facilitate":[36],"identification":[37],"novel":[39],"triazole":[40],"HIV-1":[41],"non-nucleoside":[42],"reverse":[43],"transcriptase":[44],"inhibitors":[45],"(NNRTIs),":[46],"several":[47],"and":[49,66,79,88,125],"scoring":[50,86],"programs":[51,98,133],"were":[52,81,91],"evaluated":[53],"their":[55],"ability":[56],"predict":[58],"relative":[59,138],"biological":[60,139],"activity":[61,140],"111":[63],"known":[64],"1,2,4-triazole":[65],"76":[67],"other":[68],"azole":[69,142],"type":[70],"NNRTIs.":[71,143],"Glide,":[72],"FlexX,":[73],"Molegro":[74],"Virtual":[75],"Docker,":[76],"AutoDock":[77],"Vina,":[78],"Hyde":[80],"used.":[82],"Different":[83],"protocols,":[84],"settings,":[85],"functions,":[87],"interaction":[89],"terms":[90],"analyzed.":[92],"We":[93],"have":[94],"found":[95],"that":[96,122],"performance":[99],"was":[100],"dependent":[101],"on":[102],"data":[104,114],"set,":[105],"indicating":[106],"importance":[108],"choosing":[110],"good":[111],"quality":[112],"target":[113],"any":[116],"comparative":[117],"study.":[118],"The":[119],"results":[120],"suggest":[121],"after":[123],"optimization":[124],"proper":[126],"validation,":[127],"some":[128],"molecular":[131],"can":[134],"help":[135],"predicting":[137]},"counts_by_year":[{"year":2024,"cited_by_count":1},{"year":2023,"cited_by_count":2},{"year":2022,"cited_by_count":3},{"year":2018,"cited_by_count":4},{"year":2017,"cited_by_count":4},{"year":2016,"cited_by_count":7},{"year":2015,"cited_by_count":8},{"year":2014,"cited_by_count":2}],"updated_date":"2025-11-06T03:46:38.306776","created_date":"2025-10-10T00:00:00"}
