Assessing toxicological data quality: basic principles, existing schemes and current limitations.

abstract：:Juvenile hormone esterase (JHE) plays a key role in the development and metamorphosis of holometabolous insects. Its inhibitors could possibly be targeted for insect control. Conversely, JHE may also be involved in endocrine disruption by xenobiotics, resulting in detrimental effects in beneficial insects. There is th...

journal_title：SAR and QSAR in environmental research

authors： Doucet JP,Doucet-Panaye A

更新日期：2014-01-01 00:00:00

abstract：:A quantitative structure-activity relationship (QSAR) study on 43 amide repellents was carried out by the heuristic method in order to reveal the correlations between molecular parameters of these amides and their repellency against Aedes aegypti. Sketches and optimizations of molecular structures were achieved by the...

journal_title：SAR and QSAR in environmental research

authors： Wang P,Xu X,Liao S,Song J,Fan G,Chen S,Wang Z

更新日期：2017-04-01 00:00:00

abstract：:Human African trypanosomiasis (HAT) is prevalent in African countries, covering 37 countries, mostly sub-Saharan. A limited number of drugs are available to cure this neglected disease. In the present work, quantitative structure-activity (toxicity) relationships (QSA(T)R) analysis has been performed for a dataset of ...

journal_title：SAR and QSAR in environmental research

authors： Masand VH,El-Sayed NN,Mahajan DT,Rastija V

更新日期：2017-02-01 00:00:00

abstract：:Aedes aegypti is the primary vector of several infectious viruses that cause yellow, dengue, chikungunya, and Zika fevers. Recently, plant-derived products have been tested as safe and eco-friendly larvicides against Ae. aegypti. The present study aimed to improve QSAR models for 62 larvicidal phytocompounds against A...

journal_title：SAR and QSAR in environmental research

authors： Javidfar M,Ahmadi S

更新日期：2020-10-01 00:00:00

abstract：:Semiempirical quantum calculations were performed on a series of organophosphorus fluoridates to determine the relative reactivity for hydrolysis. This value was determined by subtracting the energy of the metastable intermediate from the energy of the stable molecule. Plotting this relative reactivity for each compou...

journal_title：SAR and QSAR in environmental research

authors： White WE

更新日期：1999-01-01 00:00:00

abstract：:As often noted by Dr. Gilman Veith, a major barrier to advancing any model is defining its applicability domain. Sulfur-containing industrial organic chemicals can be grouped into several chemical classes including mercaptans (RSH), sulfides (RSR'), disulfides (RSSR'), sulfoxides (RS(=O)R'), sulfones (RS(=O)(=O)R'), s...

journal_title：SAR and QSAR in environmental research

authors： Richarz AN,Schultz TW,Cronin MT,Enoch SJ

更新日期：2014-01-01 00:00:00

abstract：:COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targe...

journal_title：SAR and QSAR in environmental research

authors： Misra S,Saini M,Ojha H,Sharma D,Sharma K

更新日期：2017-01-01 00:00:00

abstract：:Three-dimensional quantitative structure-activity relationship (3D-QSAR) modelling was conducted on a series of leucine-rich repeat kinase 2 (LRRK2) antagonists using CoMFA and CoMSIA methods. The data set, which consisted of 37 molecules, was divided into training and test subsets by using a hierarchical clustering m...

journal_title：SAR and QSAR in environmental research

authors： Pourbasheer E,Aalizadeh R

更新日期：2016-05-01 00:00:00

abstract：:Three modelling systems (MultiCase®, LeadScope® and MDL® QSAR) were used for construction of androgenic receptor antagonist models. There were 923-942 chemicals in the training sets. The models were cross-validated (leave-groups-out) with concordances of 77-81%, specificity of 78-91% and sensitivity of 51-76%. The spe...

journal_title：SAR and QSAR in environmental research

authors： Jensen GE,Nikolov NG,Wedebye EB,Ringsted T,Niemela JR

更新日期：2011-03-01 00:00:00

abstract：:The high-throughput screening (HTS) of large proprietary compound collections and combinatorial libraries has put an increased pressure on getting pharmacokinetic and drug metabolism data as early as possible. Properties related to absorption, distribution, metabolism and excretion (ADME) can be estimated by a range o...

journal_title：SAR and QSAR in environmental research

authors： Van de Waterbeemd H,De Groot M

更新日期：2002-05-01 00:00:00

abstract：:A series of our SAR and QSAR studies of synthetic moulting hormone agonists, dibenzoylhydrazines (DBH), exhibiting insecticidal/larvicidal activity are reviewed in this article. We prepared a number of analogues where various substituents are introduced into the two benzene rings of DBH and measured their biological a...

journal_title：SAR and QSAR in environmental research

authors： Fujita T,Nakagawa Y

更新日期：2007-01-01 00:00:00

abstract：:It is well known that bromodomain-containing protein 4 (BRD4) has been thought as a promising target utilized for treating various human diseases, such as inflammatory disorders, malignant tumours, acute myelogenous leukaemia (AML), bone diseases, etc. For this study, molecular dynamics (MD) simulations, binding free ...

journal_title：SAR and QSAR in environmental research

authors： Wu SL,Wang LF,Sun HB,Wang W,Yu YX

更新日期：2020-07-01 00:00:00

abstract：:Combining our previous QSAR work with recent high-level quantum mechanical calculations, a plausible mechanism for the mutagenic activity of halogenated furanones (so called MX compounds) in Salmonella typhimurium TA100 tester strain is proposed. The mechanism involves one-electron reduction as a key step and it seems...

journal_title：SAR and QSAR in environmental research

authors： Tuppurainen K

更新日期：1997-01-01 00:00:00

abstract：:A series of diphenyl ether derivatives were developed and showed promising potency for inhibiting InhA, an essential enoyl acyl carrier protein reductase involved in mycolic acid biosynthesis, leading to the lysis of Mycobacterium tuberculosis. To understand the structural basis of diphenyl ether derivatives for desig...

journal_title：SAR and QSAR in environmental research

authors： Kamsri P,Koohatammakun N,Srisupan A,Meewong P,Punkvang A,Saparpakorn P,Hannongbua S,Wolschann P,Prueksaaroon S,Leartsakulpanich U,Pungpo P

更新日期：2014-01-01 00:00:00

abstract：:Recent advances in the knowledge of parasite biology have unveiled many new antimalarial targets for drug development. The glycogen synthase kinase-3 from Plasmodium falciparum (PfGSK-3) plays an active role in the completion of the asexual erythrocytic stage of P. falciparum life cycle. Due to the limited availabilit...

journal_title：SAR and QSAR in environmental research

authors： Balasaheb Aher R,Roy K

更新日期：2015-01-01 00:00:00

abstract：:Density functional theory (DFT) at B3LYP/6-311G** level was employed to optimise the dioxin compounds, i.e., 25 polychlorinated or brominated dibenzo-p-dioxins (PCDDs or PBDDs) and 34 polychlorinated dibenzofurans (PCDFs) involved in this investigation. Three groups of descriptors mainly related to chemical reactivity...

journal_title：SAR and QSAR in environmental research

authors： Gu CG,Jiang X,Ju XH,Yang XL,Yu GF

更新日期：2007-07-01 00:00:00

abstract：:The Index of Ideality of Correlation (IIC) is a new criterion of the predictive potential for quantitative structure-property/activity relationships. The value of the IIC is a mathematical function sensitive to the value of the correlation coefficient and dispersion (expressed via mean absolute error). The IIC has bee...

journal_title：SAR and QSAR in environmental research

authors： Toropov AA,Toropova AP,Selvestrel G,Benfenati E

更新日期：2019-06-01 00:00:00

abstract：:QSAR models have been under development for decades but acceptance and utilization of model results have been slow, in part, because there is no widely accepted metric for assessing their reliability. We reapply a method commonly used in quantitative epidemiology and medical decision-making for evaluating the results ...

journal_title：SAR and QSAR in environmental research

authors： McDowell RM,Jaworska JS

更新日期：2002-03-01 00:00:00

abstract：:Perfluorinated chemicals (PFCs) form a special category of organofluorine compounds with particularly useful and unique properties. Their large use over the past decades increased the interest in the study of their environmental fate. Fluorocarbons may have direct or indirect environmental impact through the products ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov S,Kamenska V,Walker JD,Windle W,Purdy R,Lewis M,Mekenyan O

更新日期：2004-02-01 00:00:00

abstract：:An online resource has been developed for the theoretical study of hydration of biopolymers by the RISM (Reference Interaction Site Model) method, deriving from the integral equation theory of liquids. The online resource is based upon original software developed by the authors and includes all steps in studying a bio...

journal_title：SAR and QSAR in environmental research

authors： Sobolev EV,Sobolev OV,Tikhonov DA

更新日期：2008-04-01 00:00:00

abstract：:This article represents a minireview of work published so far in the 21st century in the in silico ADMET field of research related to investigations in the areas of solubility, hERG and cytochrome P450 3A4. Various approaches including 2D- and 3D-QSARs and pharmacophore modelling are discussed. The pros and cons of th...

journal_title：SAR and QSAR in environmental research

authors： Norinder U

更新日期：2005-02-01 00:00:00

abstract：:A partial distance-weighted variable anti-connectivity topological index was introduced for modelling pK(a) values of 31 aliphatic carboxylic acids and haloalkyl-carboxylic acids. The partial distance-weighted variable anti-connectivity index showed superior modelling capabilities compared with the index calculated fr...

journal_title：SAR and QSAR in environmental research

authors： Sčavničar A,Balaban AT,Pompe M

更新日期：2013-01-01 00:00:00

abstract：:The toxicological assessment of genotoxic impurities is important in the regulatory framework for pharmaceuticals. In this context, the application of promising computational methods (e.g. Quantitative Structure-Activity Relationships (QSARs), Structure-Activity Relationships (SARs) and/or expert systems) for the eval...

journal_title：SAR and QSAR in environmental research

authors： Fioravanzo E,Bassan A,Pavan M,Mostrag-Szlichtyng A,Worth AP

更新日期：2012-01-01 00:00:00

abstract：:The relative toxicity (log IGC-1(50)) of 54 selected alkanones, both aliphatic and aromatic, as well as, alkenones and alkynones was evaluated in the static Tetrahymena pyriformis population growth assay. Excess toxicity, an indicator of bioreactivity, was associated only with the alpha-beta unsaturated alkenones and ...

journal_title：SAR and QSAR in environmental research

authors： Schultz TW,Sinks GD,Hunter RS

更新日期：1995-01-01 00:00:00

abstract：:The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov SD,Diderich R,Sobanski T,Pavlov TS,Chankov GV,Chapkanov AS,Karakolev YH,Temelkov SG,Vasilev RA,Gerova KD,Kuseva CD,Todorova ND,Mehmed AM,Rasenberg M,Mekenyan OG

更新日期：2016-03-01 00:00:00

abstract：:CORAL software has been used to build quantitative structure-activity relationships (QSARs) for the prediction of binding affinities (pEC50, i.e., minus decimal logarithm of the 50% effective concentration) of 35 potent inhibitors towards the voltage-gated potassium channel subunit Kv7.2. The pEC50 has been modelled u...

journal_title：SAR and QSAR in environmental research

authors： Achary PG

更新日期：2014-01-01 00:00:00

abstract：:The present theoretical study analyses the Quantum QSPR fundamental linear equation predictive power. Two main alternative algorithms, among several possible choices, are fully described in an add one and add many basis, while the other possibilities are only sketched out. It is shown that one can also apply the descr...

journal_title：SAR and QSAR in environmental research

authors： Carbó-Dorca R

更新日期：2007-05-01 00:00:00

abstract：:Genotoxicity is a key toxicity endpoint for current regulatory requirements regarding new and existing chemicals. However, genotoxicity testing is time-consuming and costly, and involves the use of laboratory animals. This has motivated the development of computational approaches, designed to predict genotoxicity with...

journal_title：SAR and QSAR in environmental research

authors： Pérez-Garrido A,Girón-Rodríguez F,Morales Helguera A,Borges F,Combes RD

更新日期：2014-01-01 00:00:00

abstract：:Quantitative structure-activity relationship (QSAR) studies were conducted on an in-house database of cytochrome P450 enzyme 1A2 inhibitors using the comparative molecular field analysis (CoMFA), comparative molecular similarity analysis (CoMSIA) and hologram QSAR (HQSAR) approaches. The database consisted of 36 activ...

journal_title：SAR and QSAR in environmental research

authors： Sridhar J,Foroozesh M,Stevens CL

更新日期：2011-10-01 00:00:00

abstract：:On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most prospective 18 alkylaminoacyl derivatives of 3-amino-benzo-[d]-isothiazole were selected. Their local anesthetic action was assessed using an in vitro preparation of the isolated peroneal nerve of the frog. The local ane...

journal_title：SAR and QSAR in environmental research

authors： Geronikaki A,Vicini P,Theophilidis G,Lagunin A,Poroikov V,Dearden JC

更新日期：2003-10-01 00:00:00