Bayesian analysis and inference from QSAR predictive model results.

abstract：:The ability to estimate aquatic toxicity is a critical need for ecological risk assessment and chemical regulation. The consensus in the literature is that mode of action (MOA) based toxicity models yield the most toxicologically meaningful and, theoretically, the most accurate results. In this study, a two-step predi...

journal_title：SAR and QSAR in environmental research

authors： Martin TM,Young DM,Lilavois CR,Barron MG

更新日期：2015-01-01 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 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：:Major scientific hurdles in the acceptance of quantitative structure-activity relationships (QSAR) for regulatory purposes have been identified. First, when quantifying important features of chemical structure complexities of molecular structure have often been ignored. More mechanistic modelling of chemical structure...

journal_title：SAR and QSAR in environmental research

authors： Mekenyan O,Dimitrov S,Schmieder P,Veith G

更新日期：2003-10-01 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：: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：: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：:With the current concern of limiting experimental assays, increased interest now focuses on in silico models able to predict toxicity of chemicals. Endocrine disruptors cover a large number of environmental and industrial chemicals which may affect the functions of natural hormones in humans and wildlife. Structure-ac...

journal_title：SAR and QSAR in environmental research

authors： Panaye A,Doucet JP,Devillers J,Marchand-Geneste N,Porcher JM

更新日期：2008-01-01 00:00:00

abstract：:The relative toxicity (log IGC50(-1)) of 49 selected aliphatic amines and aminoalkanols was evaluated in the static Tetrahymena pyriformis population growth impairment assay. Excess toxicity, indicated by potency greater than predicted for non-polar narcotic alkanols, was associated with both classes of test chemicals...

journal_title：SAR and QSAR in environmental research

authors： Sinks GD,Carver TA,Schultz TW

更新日期：1998-01-01 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：: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：: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：: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 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：:Chagas disease is endemic to 21 Latin American countries and is a great public health problem in that region. Current chemotherapy remains unsatisfactory; consequently the need to search for new drugs persists. Here we present a new approach to identify novel compounds with potential anti-chagasic action. A large data...

journal_title：SAR and QSAR in environmental research

authors： Castillo-Garit JA,Barigye SJ,Pham-The H,Pérez-Doñate V,Torrens F,Pérez-Giménez F

更新日期：2021-01-01 00:00:00

abstract：:Existing toxicological data may be used for a variety of purposes such as hazard and risk assessment or toxicity prediction. The potential use of such data is, in part, dependent upon their quality. Consideration of data quality is of key importance with respect to the application of chemicals legislation such as REAC...

journal_title：SAR and QSAR in environmental research

authors： Przybylak KR,Madden JC,Cronin MT,Hewitt M

更新日期：2012-07-01 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：: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：:In Europe, agencies and official organizations involved in the pesticide control such as the EFSA, ECHA, JRC and ECETOC or even the OECD are pointing out that the software tools based on quantitative structure relationship models, i.e. QSAR and QSPR, have a huge potential to improve the pesticide risk assessment proce...

journal_title：SAR and QSAR in environmental research

authors： Villaverde JJ,Sevilla-Morán B,López-Goti C,Alonso-Prados JL,Sandín-España P

更新日期：2020-01-01 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：:Gas phase acidity and basicity estimation models have been developed for acidic and basic functional groups of amino acid side-chains and also for a number of small organic molecules. The acidic functional groups include aliphatic and aromatic alcohol, and aliphatic and aromatic carboxylic acid, and the basic function...

journal_title：SAR and QSAR in environmental research

authors： You H,Kim GE,Na CH,Lee S,Lee CJ,Cho KH,Akiyama Y,Ishida T,No KT

更新日期：2014-01-01 00:00:00

abstract：:In this work, the EC-GA method, a hybrid 4D-QSAR approach that combines the electron conformational (EC) and genetic algorithm optimization (GA) methods, was applied in order to explain pharmacophore (Pha) and predict anti-HIV-1 activity by studying 115 compounds in the class of 1-[(2-hydroxyethoxy)-methyl]-6-(phenylt...

journal_title：SAR and QSAR in environmental research

authors： Akyüz L,Sarıpınar E,Kaya E,Yanmaz E

更新日期：2012-07-01 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：: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：:This paper presents the application of the MTD (minimal steric difference) analysis and CoMFA (comparative molecular field analysis) to series of anthraquinone vat, mono and disazo and disperses dyes with known affinities for cellulose fiber. A comparison of the results demonstrates that these methods usually agree wi...

journal_title：SAR and QSAR in environmental research

authors： Timofeir S,Kurunczi L,Schmidt W,Simon Z

更新日期：2002-03-01 00:00:00

abstract：:Matrix metalloproteinase-2 (MMP-2) is a potential target in anticancer drug discovery due to its association with angiogenesis, metastasis and tumour progression. In this study, 67 glutamic acid derivatives, synthesized and evaluated as MMP-2 inhibitors, were taken into account for multi-QSAR modelling study (regressi...

journal_title：SAR and QSAR in environmental research

authors： Jha T,Adhikari N,Saha A,Amin SA

更新日期：2018-01-01 00:00:00

abstract：:Existing models for the reductive dehalogenation reaction under environmentally relevant conditions use Hammett and Taft coefficients as descriptors. Drawbacks of these descriptors are the limited possibilities for interpretation in terms of reaction mechanisms, and the limited availability of these descriptors for mo...

journal_title：SAR and QSAR in environmental research

authors： Rorije E,Langenberg JH,Richter J,Peijnenburg WJ

更新日期：1995-01-01 00:00:00

abstract：:The hydrogen bonding interaction between pyridine bases and water was theoretically studied by applying density functional theory computations at the B3LYP/631G(d,p) level. The theoretically determined binding energies for the complexation process correlate well with the experimental solvatochromic parameters beta for...

journal_title：SAR and QSAR in environmental research

authors： Dimitrova M,Ilieva S,Galabov B

更新日期：2004-08-01 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：:QSARs based on molecular polarizability (alpha) and H-bond acceptor factors (sigma Ca) as independent variables provided good predictability of octanol/water partition coefficients (P) for chemicals and drugs. However, for some molecules containing few functional groups, the calculated values deviated significantly fr...

journal_title：SAR and QSAR in environmental research

authors： Raevsky OA

更新日期：2001-01-01 00:00:00