Partial least squares modelling of the acute toxicity of aliphatic compounds to Tetrahymena pyriformis.

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：: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：: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：: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：:For the first time, a set of 56 compounds representing structural derivatives of naturally occurring alpha-asarone as an antifeedants against stored product pests Sitophilus granarius L., Trogoderma granarium Ev., and Tribolium confusum Duv., were subjected to the 3D QSAR studies. Three-dimensional quantitative struct...

journal_title：SAR and QSAR in environmental research

authors： Łozowicka B,Kaczyński P,Magdziarz T,Dubis AT

更新日期：2014-01-01 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：: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：: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：: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：:Literature data on the toxicity of chlorophenols for three luminescent bacteria (Vibrio fischeri, and the lux-marked Pseudomonas fluorescens 10586s pUCD607 and Burkholderia spp. RASC c2 (Tn4431)) have been analyzed in relation to a set of computed molecular physico-chemical properties. The quantitative structure-toxic...

journal_title：SAR and QSAR in environmental research

authors： Warne MA,Boyd EM,Meharg AA,Osborn D,Killham K,Lindon JC,Nicholson JK

更新日期：1999-01-01 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：:The electrotopological state (E-State) and its extension, the atom-type E-State, is presented as a representation of atom and molecular fragment structure useful for chemical database organization and management. An approach to database organization, using substituted esters and benzene derivatives as examples, reveal...

journal_title：SAR and QSAR in environmental research

authors： Kier LB,Hall LH

更新日期：2001-01-01 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：: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：: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：: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：: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：: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：: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：: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：:Neurotoxicities of a series of solvents in rats and mice have been modeled by means of the TOPS-MODE approach. Two quantitative structure-toxicity relationship (QSTR) models were obtained explaining more than 80% of the variance in the experimental values of neurotoxicity of 45 solvents. Only one compound was detected...

journal_title：SAR and QSAR in environmental research

authors： Estrada E,Molina E,Uriarte E

更新日期：2001-01-01 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：: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：: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

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：:To develop quantitative structure-activity relationships (QSAR) models capable of predicting adverse effects for large chemical inventories and diverse structures, an interactive approach is presented that includes testing of strategically selected chemicals to expand the scope of a preliminary model to cover a target...

journal_title：SAR and QSAR in environmental research

authors： Aladjov H,Todorov M,Schmieder P,Serafimova R,Mekenyan O,Veith G

更新日期：2009-01-01 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

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：:Influence of the molecular structure of macrocyclic pyridinophanes, their analogues and some other compounds on anticancer activity (Leukemia, central nervous system (CNS) cancer, prostate cancer, breast cancer, melanoma, non-small cell lung cancer, colon cancer, ovarian cancer, renal cancer) was investigated by means...

journal_title：SAR and QSAR in environmental research

authors： Kuz'min VE,Artemenko AG,Lozytska RN,Fedtchouk AS,Lozitsky VP,Muratov EN,Mescheriakov AK

更新日期：2005-06-01 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