Abstract:
:A quantitative structure-property relationship (QSPR) study based on an artificial neural network (ANN) was carried out for the prediction of the microemulsion liquid chromatography polar surface area (PSA) of a set of 32 drug compounds. The genetic algorithm-kernel partial least squares (GA-KPLS) method was used as a variable selection tool. A KPLS method was used to select the best descriptors and the selected descriptors were used as input neurons in neural network model. For choosing the best predictive model from among comparable models, square correlation coefficient Q(2) for the whole set calculated based on leave-group-out predicted values of the training set and model-derived predicted values for the test set compounds is suggested to be a good criterion. Finally, to improve the results, structure-property relationships were followed by nonlinear approach using artificial neural networks and consequently better results were obtained. Also this demonstrates the advantages of ANN.
journal_name
Drug Test Analjournal_title
Drug testing and analysisauthors
Noorizadeh H,Farmany A,Noorizadeh M,Kohzadi Mdoi
10.1002/dta.288subject
Has Abstractpub_date
2013-04-01 00:00:00pages
222-7issue
4eissn
1942-7603issn
1942-7611journal_volume
5pub_type
杂志文章abstract::MicroRNAs (miRNAs) are small, non-protein coding transcripts involved in many cellular and physiological mechanisms. Recently, a new class of miRNA called 'circulating miRNAs' was found in cell-free body fluids such as plasma and urine. Circulating miRNAs have been shown to be very stable, specific, and sensitive biom...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.370
更新日期:2011-11-01 00:00:00
abstract::The absence of reference material is a commonly experienced difficulty among medical and forensic professionals tasked with identifying new psychoactive substances that are encountered for the first time. The identification of newly emerging substances lies at the heart of forensic and clinical analysis, and a proacti...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.398
更新日期:2012-01-01 00:00:00
abstract::Phosphatidylethanol 16:0/18:1 (PEth) is the most abundant homologue of the phosphatidylethanol group of phospholipids. Formed only in the presence of ethanol, PEth is used as a biomarker in whole blood to provide information about the consumption of alcohol. As information on the storage life of PEth is essential for ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2995
更新日期:2021-01-04 00:00:00
abstract::The synthetic tryptamine 5-methoxy-N-methyl-N-isopropyltryptamine (5-MeO-MiPT) has recently been abused as a hallucinogenic drug in Germany and Switzerland. This study presents a case of 5-MeO-MiPT intoxication and the structural elucidation of metabolites in pooled human liver microsomes (pHLM), blood, and urine. Mic...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2245
更新日期:2018-03-01 00:00:00
abstract::The anabolic-androgenic steroid methylstenbolone (MSTEN; 2α,17α-dimethyl-17β-hydroxy-5α-androst-1-en-3-one) is available as a so-called designer steroid or nutritional supplement. It is occasionally detected in doping control samples, predominantly tested and confirmed as the glucuronic acid conjugate of methylstenbol...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2736
更新日期:2019-11-01 00:00:00
abstract::The legally defensible proof of the abuse of endogenous steroids in sports is currently based on carbon isotope ratio mass spectrometry (IRMS), i.e. a comparison between (13)C/(12)C ratios of diagnostic precursors and metabolites of testosterone. The application of this technique requires a chromatographic baseline se...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1536
更新日期:2013-11-01 00:00:00
abstract::Designer drugs belong to a group of legally or illegally produced substances that are structurally and pharmacologically very similar to illicit drugs. In the past, designer drugs were often used during all-night dance parties, but they are now consumed in multiple settings from college bars to parks to private house ...
journal_title:Drug testing and analysis
pub_type: 杂志文章,评审
doi:10.1002/dta.210
更新日期:2011-09-01 00:00:00
abstract::Eurycoma longifolia Jack (Tongkat Ali, Simaroubaceae) is a medicinal plant endemic to South-East Asia. For centuries, different parts of the plant have been used as a natural remedy to treat fever, hypertension, or sexual insufficiency. Today, Eurycoma longifolia preparations are commercially available and advertised ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2449
更新日期:2019-01-01 00:00:00
abstract::The second programme of its kind globally, the highly successful, collaborative, productive and energizing IFDAT-International Forum for Drug and Alcohol Testing, was held in Barcelona, Spain, from 12-14 April. IFDAT was attended by over 100 delegates, conference sponsors and exhibitors from the international workplac...
journal_title:Drug testing and analysis
pub_type:
doi:10.1002/dta.150
更新日期:2011-03-01 00:00:00
abstract::Iso-α-acids (IAAs) can be used as markers for the consumption of beer. Postmortem specimens from a range of coronial cases were analyzed for IAAs in order to determine the prevalence of beer consumption and any correlation to blood alcohol concentrations (BAC). A total of 130 cases were included in this study includin...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1749
更新日期:2015-01-01 00:00:00
abstract::Testosterone and related compounds are the most recurrent doping substances. The steroid profile, consisting of the quantification of testosterone and its metabolites, has been described as the most significant biomarker to detect doping with pseudo-endogenous anabolic steroids. The steroidal module of the Athlete Bio...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1851
更新日期:2016-07-01 00:00:00
abstract::To date, substances such as Mildronate (Meldonium) are not on the radar of anti-doping laboratories as the compound is not explicitly classified as prohibited. However, the anti-ischemic drug Mildronate demonstrates an increase in endurance performance of athletes, improved rehabilitation after exercise, protection ag...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1788
更新日期:2015-11-01 00:00:00
abstract::Development of a mass spectrometric method for the unambiguous detection of doping with recombinant human erythropoietins (rhEPO) has been attempted for many years. Unfortunately, progress in this field was hampered by the unavailability of highly purified human endogenous EPOs (urinary[uhEPO], serum/plasma EPO)--a pr...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1563
更新日期:2013-11-01 00:00:00
abstract::The effectiveness of doping control in sport has been improved continuously during the past 50 years. One of the major steps forward was the introduction of unannounced and targeted out-of-competition testing in order to control the misuse of anabolic-androgenic steroids (AAS), mainly during the end of the 1980s. It a...
journal_title:Drug testing and analysis
pub_type: 信件
doi:10.1002/dta.2727
更新日期:2020-05-01 00:00:00
abstract::Current doping trends overshadow the traditional interpretation of using prohibited performance-enhancing drugs to improve training and/or sports results. Its definition has evolved due to several recent cases of unconventional manipulation in sports. In this article, we present a case study of an intentional intoxica...
journal_title:Drug testing and analysis
pub_type: 历史文章,杂志文章
doi:10.1002/dta.2753
更新日期:2020-05-01 00:00:00
abstract::Zebrafish (Danio rerio) water tank (ZWT) approach was investigated as an alternative model for metabolism studies based on six different experiments with four model compounds. Sibutramine was applied for the multivariate optimization of ZWT conditions, also for the comparison of the metabolism among ZWT, humans and mi...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2523
更新日期:2018-11-01 00:00:00
abstract::Synthetic cannabinoids (SCs), mimicking the psychoactive effects of cannabis, consist of a vast array of structurally diverse compounds. A novel compound belonging to the SC family, (1-(cyclohexylmethyl)-1H-indol-3-yl)-(2,2,3,3-tetramethylcyclopropyl)methanone (named TMCP-CHM in this article) contains a cyclopropane r...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2668
更新日期:2019-09-01 00:00:00
abstract::Clinical and forensic toxicology laboratories are continuously confronted by analytical challenges when dealing with the new psychoactive substances phenomenon. The number of synthetic cannabinoids, the chemical diversity, and the speed of emergence make this group of compounds particularly challenging in terms of det...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2160
更新日期:2017-08-01 00:00:00
abstract::'All scientific work is incomplete-whether it be observational or experimental. All scientific work is liable to be upset or modified by advancing knowledge. That does not confer upon us a freedom to ignore the knowledge we already have, or to postpone the action that it appears to demand at a given time.' ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.74
更新日期:2009-07-01 00:00:00
abstract::In Italy, Workplace Drug Testing (WDT) has been compulsory by law for specific categories of workers since 2008, offering the opportunity to compare studies conducted within a single regulatory framework. The aims of this paper are to estimate the overall prevalence of WDT positivity (at screening survey) among Italia...
journal_title:Drug testing and analysis
pub_type: 杂志文章,meta分析,评审
doi:10.1002/dta.2189
更新日期:2017-06-01 00:00:00
abstract::Meconium drug testing is a non-invasive method to detect prenatal drug exposure, which can cause severe problems for the infant, indicating the need for follow-up measures to ensure the welfare of the child. Meconium samples for drug testing were collected from 143 infants as part of routine clinical work among addict...
journal_title:Drug testing and analysis
pub_type: 杂志文章,多中心研究
doi:10.1002/dta.1459
更新日期:2013-07-01 00:00:00
abstract::The steroid profile (SP) is a powerful tool to detect the misuse of endogenous anabolic androgenic steroids in sports, and it is included in the Athlete Biological Passport (ABP). Glucocorticoids (GCs), which are widely prescribed in sports and only prohibited in competition by systemic routes, inhibit the hypothalami...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2351
更新日期:2018-06-01 00:00:00
abstract::Despite the implementation of a new blanket scheduling system in 2013, new psychoactive substance (NPS) abuse remains a serious social concern in Japan. We present a fatal intoxication case involving 5F-ADB (methyl 2-[1-(5-fluoropentyl)-1H-indazole-3-carboxamido]-3,3-dimethylbutanoate) and diphenidine. Postmortem bloo...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2215
更新日期:2018-02-01 00:00:00
abstract::Flubromazolam is a triazole benzodiazepine with high potency and long-lasting central nervous system depressant effects; however, limited data about its pharmacokinetics are available. Here, we report in vitro studies of the human flubromazolam metabolism analyzed by liquid chromatography high-resolution mass spectrom...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2146
更新日期:2017-08-01 00:00:00
abstract::N-Methyl-3-phenyl-norbornan-2-amine (N-methyl-3-phenylbicyclo[2.2.1]heptan-2-amine, Camfetamine(™) ) is available from a number of online legal highs/research chemicals' vendors. Although it was developed as an analeptic by Merck in the early 1960s, it was never commercialized. However, the Association of Independent ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.411
更新日期:2013-04-01 00:00:00
abstract::Classic examples of psychoactive arylcycloalkylamines include ketamine and 1-(1-phenylcyclohexyl)piperidine (PCP) and many others serve as important structural templates for neuropharmacological research. The recent emergence of PCP analogues that can be obtained from internet retailers requires the implementation of ...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.1468
更新日期:2014-07-01 00:00:00
abstract::We recently published two protocols for the detection of Sotatercept (ACE-011, ACVR2A-Fc) and Luspatercept (ACE-536, ACVR2B-Fc) in human serum. Both methods used covalently immobilized antibodies on agarose beads for immunoprecipitation and SAR-PAGE/Western blotting for detection. Disadvantages were the relatively hig...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2500
更新日期:2018-11-01 00:00:00
abstract::The haematological module of the Athlete's Biological Passport (ABP) has significantly impacted the prevalence of blood manipulations in elite sports. However, the ABP relies on a number of concentration-based markers of erythropoiesis, such as haemoglobin concentration ([Hb]), which are influenced by shifts in plasma...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2219
更新日期:2018-02-01 00:00:00
abstract::The reactions involved in the metabolic pathways of SR9009 were characterized by liquid chromatography-mass spectrometry (LC-MS) to identify the most appropriate marker(s) of use. The effects of gender, genetic polymorphism, and drug-drug interaction on the metabolic profile of SR9009 were also evaluated. In vitro app...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.2538
更新日期:2018-11-01 00:00:00
abstract::The objective of the present work was (1) to develop an in situ gelling ophthalmic delivery system by combining pluronic F127 and pluronic F68, with sparfloxacin; and (2) to examine the influence of incorporating a mucoadhesive polysaccharide such as sodium hyaluronate on the healing property due to bacterial keratiti...
journal_title:Drug testing and analysis
pub_type: 杂志文章
doi:10.1002/dta.170
更新日期:2011-02-01 00:00:00