{"id":"https://openalex.org/W4400239495","doi":"https://doi.org/10.3390/molecules29133159","title":"A Review of Machine Learning and QSAR/QSPR Predictions for Complexes of Organic Molecules with Cyclodextrins","display_name":"A Review of Machine Learning and QSAR/QSPR Predictions for Complexes of Organic Molecules with Cyclodextrins","publication_year":2024,"publication_date":"2024-07-02","ids":{"openalex":"https://openalex.org/W4400239495","doi":"https://doi.org/10.3390/molecules29133159","pmid":"https://pubmed.ncbi.nlm.nih.gov/38999108","pmcid":"https://www.ncbi.nlm.nih.gov/pmc/articles/11243237"},"language":"en","primary_location":{"id":"doi:10.3390/molecules29133159","doi":"https://doi.org/10.3390/molecules29133159","is_oa":true,"landing_page_url":"https://doi.org/10.3390/molecules29133159","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"journal-article"},"volume":null,"type":"review","is_traditional":true,"indexed_in":["crossref","doaj","pubmed"],"open_access":{"is_oa":true,"oa_status":"gold","oa_url":"https://doi.org/10.3390/molecules29133159","any_repository_has_fulltext":true},"authorships":[{"author_position":"first","author":{"id":"https://openalex.org/A5081025614","display_name":"Dariusz Boczar","orcid":"https://orcid.org/0000-0002-1881-7356","observed_orcids":["https://orcid.org/0000-0002-1881-7356"]},"institutions":[{"id":"https://openalex.org/I4210166577","display_name":"Narodowy Instytut Lek\u00f3w","ror":"https://ror.org/05m2pwn60","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210166577"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Dariusz Boczar","raw_affiliation_strings":["Department of Synthetic Drugs, National Medicines Institute, Che\u0142mska 30/34, 00-725 Warsaw, Poland"],"raw_orcid":"https://orcid.org/0000-0002-1881-7356","affiliations":[{"raw_affiliation_string":"Department of Synthetic Drugs, National Medicines Institute, Che\u0142mska 30/34, 00-725 Warsaw, Poland","institution_ids":["https://openalex.org/I4210166577"]}]},{"author_position":"last","author":{"id":"https://openalex.org/A5076235132","display_name":"Katarzyna Michalska","orcid":"https://orcid.org/0000-0002-7329-3081","observed_orcids":["https://orcid.org/0000-0002-7329-3081"]},"institutions":[{"id":"https://openalex.org/I4210166577","display_name":"Narodowy Instytut Lek\u00f3w","ror":"https://ror.org/05m2pwn60","country_code":"PL","type":"facility","lineage":["https://openalex.org/I4210166577"]}],"countries":["PL"],"is_corresponding":true,"raw_author_name":"Katarzyna Michalska","raw_affiliation_strings":["Department of Synthetic Drugs, National Medicines Institute, Che\u0142mska 30/34, 00-725 Warsaw, Poland"],"raw_orcid":"https://orcid.org/0000-0002-7329-3081","affiliations":[{"raw_affiliation_string":"Department of Synthetic Drugs, National Medicines Institute, Che\u0142mska 30/34, 00-725 Warsaw, Poland","institution_ids":["https://openalex.org/I4210166577"]}]}],"institutions":[],"countries_distinct_count":1,"institutions_distinct_count":1,"corresponding_author_ids":["https://openalex.org/A5076235132","https://openalex.org/A5081025614"],"corresponding_institution_ids":["https://openalex.org/I4210166577"],"apc_list":{"value":2700,"currency":"CHF","value_usd":3069},"apc_paid":{"value":2700,"currency":"CHF","value_usd":3069},"fwci":1.0252,"has_fulltext":true,"cited_by_count":39,"citation_normalized_percentile":{"value":0.71881188,"is_in_top_1_percent":false,"is_in_top_10_percent":false},"cited_by_percentile_year":{"min":95,"max":100},"biblio":{"volume":"29","issue":"13","first_page":"3159","last_page":"3159"},"is_retracted":false,"is_paratext":false,"is_xpac":false,"primary_topic":{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7085000276565552,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},"topics":[{"id":"https://openalex.org/T10211","display_name":"Computational Drug Discovery Methods","score":0.7085000276565552,"subfield":{"id":"https://openalex.org/subfields/3002","display_name":"Drug Discovery"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}},{"id":"https://openalex.org/T10578","display_name":"Supramolecular Chemistry and Complexes","score":0.22830000519752502,"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/T10256","display_name":"Drug Solubulity and Delivery Systems","score":0.03009999915957451,"subfield":{"id":"https://openalex.org/subfields/3003","display_name":"Pharmaceutical Science"},"field":{"id":"https://openalex.org/fields/30","display_name":"Pharmacology, Toxicology and Pharmaceutics"},"domain":{"id":"https://openalex.org/domains/1","display_name":"Life Sciences"}}],"keywords":[{"id":"https://openalex.org/keywords/cyclodextrins","display_name":"cyclodextrins","score":0.9990000128746033},{"id":"https://openalex.org/keywords/host-guest-inclusion-complexes","display_name":"host-guest inclusion complexes","score":0.9810000061988831},{"id":"https://openalex.org/keywords/qsar-qspr","display_name":"QSAR/QSPR","score":0.8320000171661377},{"id":"https://openalex.org/keywords/machine-learning","display_name":"machine learning","score":0.8100000023841858},{"id":"https://openalex.org/keywords/stability-constants","display_name":"stability constants","score":0.7429999709129333},{"id":"https://openalex.org/keywords/thermodynamic-stability","display_name":"thermodynamic stability","score":0.6940000057220459},{"id":"https://openalex.org/keywords/molecular-descriptors","display_name":"molecular descriptors","score":0.5910000205039978},{"id":"https://openalex.org/keywords/support-vector-machine","display_name":"support vector machine","score":0.734000027179718},{"id":"https://openalex.org/keywords/random-forest","display_name":"random forest","score":0.9950000047683716},{"id":"https://openalex.org/keywords/neural-network","display_name":"artificial neural networks","score":0.9789999723434448},{"id":"https://openalex.org/keywords/gradient-boosting","display_name":"gradient boosting","score":0.9959999918937683},{"id":"https://openalex.org/keywords/ph-dependence","display_name":"pH dependence","score":0.8379999995231628}],"concepts":[{"id":"https://openalex.org/C164126121","wikidata":"https://www.wikidata.org/wiki/Q766383","display_name":"Quantitative structure\u2013activity relationship","level":2,"score":0.9433490037918091},{"id":"https://openalex.org/C164923092","wikidata":"https://www.wikidata.org/wiki/Q3705921","display_name":"Molecular descriptor","level":3,"score":0.5561363697052002},{"id":"https://openalex.org/C185592680","wikidata":"https://www.wikidata.org/wiki/Q2329","display_name":"Chemistry","level":0,"score":0.5403313040733337},{"id":"https://openalex.org/C119857082","wikidata":"https://www.wikidata.org/wiki/Q2539","display_name":"Machine learning","level":1,"score":0.5258296728134155},{"id":"https://openalex.org/C50644808","wikidata":"https://www.wikidata.org/wiki/Q192776","display_name":"Artificial neural network","level":2,"score":0.51536625623703},{"id":"https://openalex.org/C12267149","wikidata":"https://www.wikidata.org/wiki/Q282453","display_name":"Support vector machine","level":2,"score":0.5075236558914185},{"id":"https://openalex.org/C70153297","wikidata":"https://www.wikidata.org/wiki/Q5591907","display_name":"Gradient boosting","level":3,"score":0.48909837007522583},{"id":"https://openalex.org/C154945302","wikidata":"https://www.wikidata.org/wiki/Q11660","display_name":"Artificial intelligence","level":1,"score":0.4863443970680237},{"id":"https://openalex.org/C46686674","wikidata":"https://www.wikidata.org/wiki/Q466303","display_name":"Boosting (machine learning)","level":2,"score":0.4630250036716461},{"id":"https://openalex.org/C32909587","wikidata":"https://www.wikidata.org/wiki/Q11369","display_name":"Molecule","level":2,"score":0.4546748101711273},{"id":"https://openalex.org/C41008148","wikidata":"https://www.wikidata.org/wiki/Q21198","display_name":"Computer science","level":0,"score":0.429330050945282},{"id":"https://openalex.org/C147597530","wikidata":"https://www.wikidata.org/wiki/Q369472","display_name":"Computational chemistry","level":1,"score":0.42605385184288025},{"id":"https://openalex.org/C183696295","wikidata":"https://www.wikidata.org/wiki/Q2487696","display_name":"Biochemical engineering","level":1,"score":0.42165184020996094},{"id":"https://openalex.org/C107908354","wikidata":"https://www.wikidata.org/wiki/Q4781456","display_name":"Applicability domain","level":3,"score":0.41503962874412537},{"id":"https://openalex.org/C169258074","wikidata":"https://www.wikidata.org/wiki/Q245748","display_name":"Random forest","level":2,"score":0.37345242500305176},{"id":"https://openalex.org/C186060115","wikidata":"https://www.wikidata.org/wiki/Q30336093","display_name":"Biological system","level":1,"score":0.3244205713272095},{"id":"https://openalex.org/C178790620","wikidata":"https://www.wikidata.org/wiki/Q11351","display_name":"Organic chemistry","level":1,"score":0.24837660789489746},{"id":"https://openalex.org/C86803240","wikidata":"https://www.wikidata.org/wiki/Q420","display_name":"Biology","level":0,"score":0.0},{"id":"https://openalex.org/C127413603","wikidata":"https://www.wikidata.org/wiki/Q11023","display_name":"Engineering","level":0,"score":0.0}],"mesh":[],"locations_count":4,"locations":[{"id":"doi:10.3390/molecules29133159","doi":"https://doi.org/10.3390/molecules29133159","is_oa":true,"landing_page_url":"https://doi.org/10.3390/molecules29133159","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"journal-article"},{"id":"pmh:oai:pubmedcentral.nih.gov:11243237","doi":null,"is_oa":true,"landing_page_url":"https://www.ncbi.nlm.nih.gov/pmc/articles/11243237","pdf_url":"https://pmc.ncbi.nlm.nih.gov/articles/PMC11243237/pdf/molecules-29-03159.pdf","source":{"id":"https://openalex.org/S2764455111","display_name":"PubMed Central","issn_l":null,"issn":null,"is_oa":true,"is_in_doaj":false,"is_core":false,"listed_in":[],"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":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"Text"},{"id":"pmid:38999108","doi":null,"is_oa":false,"landing_page_url":"https://pubmed.ncbi.nlm.nih.gov/38999108","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,"listed_in":[],"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":"Molecules (Basel, Switzerland)","raw_type":"Journal Article"},{"id":"pmh:oai:doaj.org/article:e7919e4da293467f9d0e91e305d84cf3","doi":null,"is_oa":false,"landing_page_url":"https://doaj.org/article/e7919e4da293467f9d0e91e305d84cf3","pdf_url":null,"source":{"id":"https://openalex.org/S4306401280","display_name":"DOAJ (DOAJ: Directory of Open Access Journals)","issn_l":null,"issn":null,"is_oa":false,"is_in_doaj":false,"is_core":false,"listed_in":[],"host_organization":null,"host_organization_name":null,"host_organization_lineage":[],"host_organization_lineage_names":[],"type":"repository"},"license":null,"license_id":null,"version":"submittedVersion","is_accepted":false,"is_published":false,"raw_source_name":"Molecules, Vol 29, Iss 13, p 3159 (2024)","raw_type":"article"}],"best_oa_location":{"id":"doi:10.3390/molecules29133159","doi":"https://doi.org/10.3390/molecules29133159","is_oa":true,"landing_page_url":"https://doi.org/10.3390/molecules29133159","pdf_url":null,"source":{"id":"https://openalex.org/S108911230","display_name":"Molecules","issn_l":"1420-3049","issn":["1420-3049","1433-1373"],"is_oa":true,"is_in_doaj":true,"is_core":true,"listed_in":["anvur-scientific","cwts-core","doaj","medline","poland-140","russia-white-list-1"],"host_organization":"https://openalex.org/P4310310987","host_organization_name":"Multidisciplinary Digital Publishing Institute","host_organization_lineage":["https://openalex.org/P4310310987"],"host_organization_lineage_names":["Multidisciplinary Digital Publishing Institute"],"type":"journal"},"license":"cc-by","license_id":"https://openalex.org/licenses/cc-by","version":"publishedVersion","is_accepted":true,"is_published":true,"raw_source_name":"Molecules","raw_type":"journal-article"},"sustainable_development_goals":[],"study_designs":[],"awards":[],"funders":[{"id":"https://openalex.org/F4320322733","display_name":"Ministerstwo Edukacji i Nauki","ror":"https://ror.org/05dwvd537"}],"has_content":{"pdf":true,"grobid_xml":true},"content_urls":{"pdf":"https://content.openalex.org/works/W4400239495.pdf","grobid_xml":"https://content.openalex.org/works/W4400239495.grobid-xml"},"referenced_works_count":101,"referenced_works":["https://openalex.org/W65005365","https://openalex.org/W226179412","https://openalex.org/W644309761","https://openalex.org/W1156233562","https://openalex.org/W1584474109","https://openalex.org/W1757990252","https://openalex.org/W1966142552","https://openalex.org/W1983519411","https://openalex.org/W1983546906","https://openalex.org/W1989949962","https://openalex.org/W2002703712","https://openalex.org/W2018123884","https://openalex.org/W2039104539","https://openalex.org/W2040062503","https://openalex.org/W2044932064","https://openalex.org/W2046052946","https://openalex.org/W2049293232","https://openalex.org/W2052344045","https://openalex.org/W2057069496","https://openalex.org/W2067224676","https://openalex.org/W2070723503","https://openalex.org/W2077836081","https://openalex.org/W2082629875","https://openalex.org/W2087661061","https://openalex.org/W2087985529","https://openalex.org/W2100563036","https://openalex.org/W2128245586","https://openalex.org/W2151554678","https://openalex.org/W2159887157","https://openalex.org/W2165387077","https://openalex.org/W2195203261","https://openalex.org/W2241011319","https://openalex.org/W2254682309","https://openalex.org/W2283449839","https://openalex.org/W2287791846","https://openalex.org/W2313643854","https://openalex.org/W2343391003","https://openalex.org/W2344919189","https://openalex.org/W2412746331","https://openalex.org/W2558277264","https://openalex.org/W2588467438","https://openalex.org/W2615474496","https://openalex.org/W2622864718","https://openalex.org/W2750491309","https://openalex.org/W2785060537","https://openalex.org/W2785489828","https://openalex.org/W2795265078","https://openalex.org/W2800164733","https://openalex.org/W2800612483","https://openalex.org/W2804610536","https://openalex.org/W2884255940","https://openalex.org/W2912559038","https://openalex.org/W2917120936","https://openalex.org/W2919852013","https://openalex.org/W2935714482","https://openalex.org/W2944375531","https://openalex.org/W2957089325","https://openalex.org/W2966376178","https://openalex.org/W2991205275","https://openalex.org/W3003359532","https://openalex.org/W3005912630","https://openalex.org/W3034974042","https://openalex.org/W3093444879","https://openalex.org/W3105750548","https://openalex.org/W3114676922","https://openalex.org/W3136780697","https://openalex.org/W3150018994","https://openalex.org/W3158236415","https://openalex.org/W3160403138","https://openalex.org/W3172321514","https://openalex.org/W3175255824","https://openalex.org/W3177828909","https://openalex.org/W3185152749","https://openalex.org/W3185489199","https://openalex.org/W3189831819","https://openalex.org/W3193797321","https://openalex.org/W3194368700","https://openalex.org/W3198461437","https://openalex.org/W3198805041","https://openalex.org/W3200670833","https://openalex.org/W3203756673","https://openalex.org/W3212203020","https://openalex.org/W4213013865","https://openalex.org/W4236595055","https://openalex.org/W4238939225","https://openalex.org/W4244209983","https://openalex.org/W4247575037","https://openalex.org/W4283076641","https://openalex.org/W4283759649","https://openalex.org/W4286765831","https://openalex.org/W4316664146","https://openalex.org/W4323854431","https://openalex.org/W4361002845","https://openalex.org/W4361199886","https://openalex.org/W4385191460","https://openalex.org/W4386483965","https://openalex.org/W4386541735","https://openalex.org/W4387142892","https://openalex.org/W4388841126","https://openalex.org/W4388891970","https://openalex.org/W4393741370"],"related_works":["https://openalex.org/W7170067717","https://openalex.org/W2087985529","https://openalex.org/W644309761","https://openalex.org/W4229028568","https://openalex.org/W4286765831","https://openalex.org/W2343391003","https://openalex.org/W2002703712","https://openalex.org/W4388841126","https://openalex.org/W2373922184","https://openalex.org/W2944375531"],"abstract_inverted_index":{"Cyclodextrins":[0],"are":[1,24],"macrocyclic":[2],"rings":[3],"composed":[4],"of":[5,67,81,88,117,122,182,192,195,200,211,217],"glucose":[6],"residues.":[7],"Due":[8],"to":[9,49,62,78,156,186],"their":[10,146],"remarkable":[11],"structural":[12],"properties,":[13],"they":[14,23],"can":[15],"form":[16],"host-guest":[17],"inclusion":[18,68],"complexes,":[19,188,197],"which":[20,58,161],"is":[21,59,162],"why":[22],"frequently":[25],"used":[26],"in":[27,37,173,184],"the":[28,45,52,64,74,79,85,91,174,190,198,209,215,218],"pharmaceutical,":[29],"cosmetic,":[30],"and":[31,39,90,107,119,208],"food":[32],"industries,":[33],"as":[34,36,98,141,143],"well":[35,142],"environmental":[38],"analytical":[40,201],"chemistry.":[41],"This":[42,70,150,176],"review":[43,177],"presents":[44,179],"reports":[46],"from":[47],"2011":[48],"2023":[50],"on":[51,148,154,204],"quantitative":[53],"structure-activity/property":[54],"relationship":[55],"(QSAR/QSPR)":[56],"approach,":[57],"primarily":[60],"employed":[61],"predict":[63],"thermodynamic":[65],"stability":[66,123],"complexes.":[69,219],"article":[71],"extensively":[72],"discusses":[73],"significant":[75],"developments":[76],"related":[77],"size":[80],"available":[82,86],"experimental":[83,120,212],"data,":[84],"sets":[87],"descriptors,":[89],"machine":[92],"learning":[93],"(ML)":[94],"algorithms":[95],"used,":[96],"such":[97],"support":[99],"vector":[100],"machines,":[101],"random":[102],"forests,":[103],"artificial":[104],"neural":[105],"networks,":[106],"gradient":[108],"boosting.":[109],"As":[110],"QSAR/QPR":[111],"analysis":[112],"only":[113],"requires":[114],"molecular":[115],"structures":[116],"guests":[118],"values":[121,134],"constants,":[124],"this":[125,159,171],"approach":[126],"may":[127],"be":[128],"particularly":[129],"useful":[130],"for":[131,135,144,165,214],"predicting":[132],"these":[133],"complexes":[136],"with":[137,170,206],"randomly":[138],"substituted":[139],"cyclodextrins,":[140],"estimating":[145],"dependence":[147],"pH.":[149],"work":[151],"proposes":[152],"solutions":[153],"how":[155],"effectively":[157],"use":[158],"knowledge,":[160],"especially":[163],"important":[164],"researchers":[166],"who":[167],"will":[168],"deal":[169],"topic":[172],"future.":[175],"also":[178],"other":[180],"applications":[181],"ML":[183],"relation":[185],"CD":[187,196],"including":[189],"prediction":[191],"physicochemical":[193],"properties":[194],"development":[199],"methods":[202],"based":[203],"complexation":[205],"CDs,":[207],"optimisation":[210],"conditions":[213],"preparation":[216]},"counts_by_year":[{"year":2026,"cited_by_count":24},{"year":2025,"cited_by_count":12},{"year":2024,"cited_by_count":3}],"updated_date":"2026-11-10T11:39:43.021295","created_date":"2024-07-03T00:00:00"}