Experimental verification of structural alerts for the protein binding of sulfur-containing compounds.

abstract：:The aryl hydrocarbon receptor is a ligand-activated transcription factor responsive to both natural and synthetic environmental compounds, with the most potent agonist being 2,3,7,8-tetrachlotrodibenzo-p-dioxin. The aim of this work was to develop a categorical COmmon REactivity PAttern (COREPA)-based structure-activi...

journal_title：SAR and QSAR in environmental research

authors： Petkov PI,Rowlands JC,Budinsky R,Zhao B,Denison MS,Mekenyan O

更新日期：2010-01-01 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：:Topological structure methods are used to model fish toxicity against three classes of organic chemicals. The models were obtained independent of 3D structure information. Further, no mechanism of partitioning was assumed, thus avoiding the problems associated with selection of partitioning system for computation of l...

journal_title：SAR and QSAR in environmental research

authors： Rose K,Hall LH

更新日期：2003-04-01 00:00:00

abstract：:An approach to the interpretation of backpropagation neural network models for quantitative structure-activity and structure-property relationships (QSAR/QSPR) studies is proposed. The method is based on analyzing the first and second moments of distribution of the values of the first and the second partial derivative...

journal_title：SAR and QSAR in environmental research

authors： Baskin II,Ait AO,Halberstam NM,Palyulin VA,Zefirov NS

更新日期：2002-03-01 00:00:00

abstract：:The Ames Salmonella typhimurium mutagenicity assay is a short-term bacterial reverse mutation test that was designed to detect mutagens. For several decades, it has been used in research laboratories and by regulatory agencies throughout the world for the detection and characterization of potential mutagens among natu...

journal_title：SAR and QSAR in environmental research

authors： Devillers J,Mombelli E

更新日期：2010-10-01 00:00:00

abstract：:The human breast cancer resistance protein (BCRP), one of the members of the large ATP binding cassette (ABC) transporter superfamily, is crucial for resistance against chemotherapeutic agents. Currently, it has been emerged as one of the best biological targets for the designing of small molecule drugs capable of eli...

journal_title：SAR and QSAR in environmental research

authors： Ghosh K,Bhardwaj B,Amin SA,Jha T,Gayen S

更新日期：2020-06-01 00:00:00

abstract：:Chemical structures of organic compounds are characterized numerically by a variety of structural descriptors, one of the earliest and most widely used being the Wiener index W, derived from the interatomic distances in a molecular graph. Extensive use of distance-based structural descriptors or topological indices ha...

journal_title：SAR and QSAR in environmental research

authors： Ivanciuc O,Ivanciuc T,Klein DJ

更新日期：2001-01-01 00:00:00

abstract：:Quantitative structure-activity relationship (QSAR) studies are useful computational tools often used in drug discovery research and in many scientific disciplines. In this study, a robust fragment-similarity-based QSAR (FS-QSAR) algorithm was developed to correlate structures with biological activities by integrating...

journal_title：SAR and QSAR in environmental research

authors： Myint KZ,Ma C,Wang L,Xie XQ

更新日期：2011-06-01 00:00:00

abstract：:The charged partial surface area, or CPSA descriptors were originally designed for use in structure-physical relationship studies to capture information about the features of molecules responsible for polar intermolecular interactions. Since their development, they have found applications in a broad variety of both st...

journal_title：SAR and QSAR in environmental research

authors： Stanton DT,Dimitrov S,Grancharov V,Mekenyan OG

更新日期：2002-03-01 00:00:00

abstract：:The limited availability and variability of data related to atmospheric degradation reaction is a very relevant issue in studies related to environmental fate and behavior of chemicals. For screening purposes, the experimental data of the oxidation rate constants for the reactions with the radicals OH, NO3 and with oz...

journal_title：SAR and QSAR in environmental research

authors： Gramatica P,Pilutti P,Papa E

更新日期：2002-12-01 00:00:00

abstract：:The base-line modeling concept presented in this work is based on the assumption of a maximum bioconcentration factor (BCF) with mitigating factors that reduce the BCF. The maximum bioconcentration potential was described by the multi-compartment partitioning model for passive diffusion. The significance of different ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov S,Dimitrova N,Parkerton T,Comber M,Bonnell M,Mekenyan O

更新日期：2005-12-01 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：:An improved binary differential search (improved BDS) algorithm is proposed for QSAR classification of diverse series of antimicrobial compounds against Candida albicans inhibitors. The transfer functions is the most important component of the BDS algorithm, and converts continuous values of the donor into discrete va...

journal_title：SAR and QSAR in environmental research

authors： Al-Fakih AM,Algamal ZY,Lee MH,Aziz M,Ali HTM

更新日期：2019-02-01 00:00:00

abstract：:HIV-1 integrase (IN) is a retroviral enzyme that catalyses integration of the reverse-transcribed viral DNA into the host genome, which is necessary for efficient viral replication. In this study, we have performed an in silico virtual screening for the identification of potential HIV-1 IN strand transfer (ST) inhibit...

journal_title：SAR and QSAR in environmental research

authors： Reddy KK,Singh SK,Tripathi SK,Selvaraj C

更新日期：2013-01-01 00:00:00

abstract：:Pair-correlation method (PCM) has been developed for selecting between two, correlated descriptor variables. PCM utilizes systematic information present in the scatter of QSAR applications. The data are suitably ordered in a 2 x 2 contingency table. Statistical tests are used to discriminate between the descriptor var...

journal_title：SAR and QSAR in environmental research

authors： Héberger K,Rajkó R

更新日期：2002-07-01 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：:The current study deals with chemometric modelling strategies (Naïve Bayes classification, hologram-based quantitative structure-activity relationship (HQSAR), comparative molecular field analysis (CoMFA) and comparative molecular similarity index analysis (CoMSIA)) to explore the important features of hydroxylamine d...

journal_title：SAR and QSAR in environmental research

authors： Amin SA,Adhikari N,Bhargava S,Jha T,Gayen S

更新日期：2018-05-01 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：:Calculated energies of lowest unoccupied molecular orbitals (LUMOs) are frequently employed as descriptors in studies of quantitative structure-activity relationships and linear free energy relationships involving electron transfer. However, the quantum chemical programs with which these are carried out, whether Hartr...

journal_title：SAR and QSAR in environmental research

authors： Burrow PD,Modelli A

更新日期：2013-08-01 00:00:00

abstract：:Molecular similarity methods have emerged as powerful tools in analog selection, chemical classification based on toxic modes of action, and property estimation. The basic assumption of structure-activity relationships (SAR) is that similar structures usually have similar properties. Therefore, similarity methods can ...

journal_title：SAR and QSAR in environmental research

authors： Gute BD,Grunwald GD,Mills D,Basak SC

更新日期：2001-02-01 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：:The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...

journal_title：SAR and QSAR in environmental research

authors： Lunghini F,Marcou G,Azam P,Enrici MH,Van Miert E,Varnek A

更新日期：2020-07-01 00:00:00

abstract：:The objective of this article is to outline both graph-theoretically based and quantum chemically based structural indices of potential use in quantitative structure activity correlations. We consider graph-theoretical indices such as the connectivity index, topological index, Wiener index and molecular ID indices. Se...

journal_title：SAR and QSAR in environmental research

authors： Balasubramanian K

更新日期：1994-01-01 00:00:00

abstract：:The aim of this study was to determine the degradability of 26 Alkylphenols (APs) by Chemical Oxygen Demand (COD) and/or 5-day Biochemical Oxygen Demand (BOD(5)), and to describe these data from Quantitative Structure-activity Relationships (QSARs). Statistical analysis techniques, such as Multiple Linear Regression (...

journal_title：SAR and QSAR in environmental research

authors： Kim JH,Gramatica P,Kim MG,Kim D,Tratnyek PG

更新日期：2007-10-01 00:00:00

abstract：:QSPR analyses of the solubility in water of 558 vapors, 786 liquids and 2045 solid organic neutral chemicals and drugs are presented. Simultaneous consideration of H-bond acceptor and donor factors leads to a good description of the solubility of vapors and liquids. A volume-related term was found to have an essential...

journal_title：SAR and QSAR in environmental research

authors： Raevsky O,Andreeva E,Raevskaja O,Skvortsov V,Schaper K

更新日期：2005-02-01 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：:Artificial neural networks (ANN) can be used for the direct QSAR analysis of percent effect biological data, thus avoiding the bias introduced by arbitrarily chosen classes and the loss of information due to prior classification. For two data sets the ANN results are compared with those obtained by adaptive least squa...

journal_title：SAR and QSAR in environmental research

authors： Wiese M,Schaper KJ

更新日期：1993-01-01 00:00:00

abstract：:The Quantitative Ion Character-Activity Relationship (QICAR) method was used for correlating metal ionic characteristics with the maximum adsorption capacity (qmax) of multi-walled carbon for heavy metals. The experimental values of qmax for 25 heavy metal ions, estimated by the Langmuir isotherm model, were used to c...

journal_title：SAR and QSAR in environmental research

authors： Salahinejad M,Zolfonoun E

更新日期：2018-12-01 00:00:00

abstract：:Thiobenzanilides are found to show strong biological activity as antimicrobial, antimycotic, and tuberculostatic agents. In addition, they are relatively weakly toxic to higher organisms. A large set of new (N-phenyl-)-2,4-dihydroxybenzenecarbothioamide derivatives was obtained. Preliminary studies showed high microbi...

journal_title：SAR and QSAR in environmental research

authors： Jóźwiak K,Szumiło H,Senczyna B,Niewiadomy A

更新日期：1999-12-01 00:00:00

abstract：:Over half of the failures in drug development are due to problems with the absorption, distribution, metabolism, excretion, and toxicity, or ADME/Tox properties of a candidate compound. The utilization of in silico tools to predict ADME/Tox and physicochemical properties holds great potential for reducing the attritio...

journal_title：SAR and QSAR in environmental research

authors： Abshear T,Banik GM,D'Souza ML,Nedwed K,Peng C

更新日期：2006-06-01 00:00:00