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Results 451 - 500 of 2728
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Melagraki Georgia - - 2010
In this study, quantitative structure-activity/property models are developed for modeling and predicting both MEK inhibitory activity and oral bioavailability of novel isothiazole-4-carboxamidines. The models developed are thoroughly discussed to identify the key components that influence the inhibitory activity and oral bioavailability of the selected compounds. These selected descriptors serve as ...
Dutt R - - 2010
Targeted inhibition of activated BRAF mutation has emerged as a most promising and putative therapeutic approach for the anticancer drug development. In the present study, an in-silico approach using decision tree and moving average analysis has been applied to a data set comprising of 43 analogues of pyridoimidazolones for development ...
Mercader Andrew G - - 2010
The objective of the article was to perform a predictive analysis, based on quantitative structure-property relationships, of the dissociation constants (pK(a)) of different medicinal compounds (e.g., salicylic acid, salbutamol, lidocaine). Given the importance of this property in medicinal chemistry, it is of interest to develop theoretical methods for its prediction. ...
Ghavami Raouf - - 2010
Quantitative structure-retention relationship (QSRR) approaches, based on molecular connectivity indices are useful to predict the gas chromatography of Kováts relative retention indices (GC-RRIs) of 132 volatile organic compounds (VOCs) on different 12 (4 apolar and 8 polar) stationary phases (C(67), C(103), C(78), C(∞), POH, TTF, MTF, PCL, PBR, TMO, PSH ...
Sushko Iurii - - 2010
The estimation of accuracy and applicability of QSAR and QSPR models for biological and physicochemical properties represents a critical problem. The developed parameter of "distance to model" (DM) is defined as a metric of similarity between the training and test set compounds that have been subjected to QSAR/QSPR modeling. In ...
Keshavarz Mohammad Hossein - - 2011
A new method is presented for estimating the gross and net heats of combustion of important classes of energetic compounds including polynitro arene, polynitro heteroarene, acyclic and cyclic nitramine, nitrate ester and nitroaliphatic compounds. Elemental compositions as well as the presence of some specific polar groups and molecular fragments are ...
Sedykh Alexander A Laboratory for Molecular Modeling, Division of Medicinal Chemistry and Natural Products, U.S. Environmental Protection Agency, Research Triangle Park, North Carolina, - - 2011
Quantitative high-throughput screening (qHTS) assays are increasingly being used to inform chemical hazard identification. Hundreds of chemicals have been tested in dozens of cell lines across extensive concentration ranges by the National Toxicology Program in collaboration with the National Institutes of Health Chemical Genomics Center. Our goal was to test ...
Fourches Denis - - 2010
Evaluation of biological effects, both desired and undesired, caused by manufactured nanoparticles (MNPs) is of critical importance for nanotechnology. Experimental studies, especially toxicological, are time-consuming, costly, and often impractical, calling for the development of efficient computational approaches capable of predicting biological effects of MNPs. To this end, we have investigated ...
D'Archivio Angelo Antonio - - 2011
In this paper, we use a quantitative structure-retention relationship (QSRR) method to predict the retention times of polychlorinated biphenyls (PCBs) in comprehensive two-dimensional gas chromatography (GC×GC). We analyse the GC×GC retention data taken from the literature by comparing predictive capability of different regression methods. The various models are generated using ...
Casañola-Martin Gerardo M - - 2010
In this report, we show the results of quantitative structure-activity relationship (QSAR) studies of tyrosinase inhibitory activity, by using the bond-based quadratic indices as molecular descriptors (MDs) and linear discriminant analysis (LDA), to generate discriminant functions to predict the anti-tyrosinase activity. The best two models [Eqs (6) and (12)] out ...
Lan Ping - - 2010
Fructose-1,6-biphophatase has been regarded as a novel therapeutic target for the treatment of type 2 diabetes mellitus (T2DM). 3D-QSAR and docking studies were performed on a series of [5-(4-amino-1H-benzoimidazol-2-yl)-furan-2-yl]-phosphonic acid derivatives as fructose-1,6-biphophatase inhibitors. The CoMFA and CoMSIA models using thirty-seven molecules in the training set gave r (cv) (2) ...
Wassermann Anne Mai - - 2010
The identification of molecular descriptors that contain compound class-specific information is of high relevance in chemoinformatics. A generally applicable way to identify such descriptors is to determine and compare their information content in a given compound activity class and in large databases where the vast majority of compounds do not ...
Bhhatarai Barun - - 2011
The majority of perfluorinated chemicals (PFCs) are of increasing risk to biota and environment due to their physicochemical stability, wide transport in the environment and difficulty in biodegradation. It is necessary to identify and prioritize these harmful PFCs and to characterize their physicochemical properties that govern the solubility, distribution and ...
Ojha Himanshu - - 2011
This study presents a quantitative structure activity relationships (QSAR) study on a pool of 19 bio-active s-triazine compounds. Molecular descriptors, kappa {¹κ}, chi {³χ}, x component of the dipole moment (μ(x) ), Coulson charge (q(N) ) on the nitrogen atom sandwiched between the two substituted carbons of the triazine ring, ...
Ghosh Payel - - 2011
In the current study, the applicability and scope of descriptor based QSAR models to complement virtual screening using molecular docking approach have been applied to identify potential virtual screening hits targeting DNA gyrase A from Mycobacterium tuberculosis, an effective and validated anti-mycobacterial target. Initially QSAR models were developed against M. ...
Ringeissen Stephanie - - 2011
Phototoxicity is of increasing concern in dermatology, since modern lifestyle is often associated with exposure to sunlight. The most commonly reported process is via oxidative reactions. Therefore characterizing the "photo-pro-oxidant" potential of a compound early in its industrial development is of utmost interest, especially for compounds likely to undergo sunlight ...
Caballero Julio - - 2010
Three-dimensional quantitative structure-activity relationship studies were carried out on a series of 28 organosulphur compounds as 15-lipoxygenase inhibitors using comparative molecular field analysis and comparative molecular similarity indices analysis. Quantitative information on structure-activity relationships is provided for further rational development and direction of selective synthesis. All models were carried out ...
Qin Jin - - 2010
Quantitative structure-activity relationship studies on 54 aminothiazole derivatives as Aurora A kinase inhibitors were performed to explore the important factors affecting their biologic activity. For 2D-quantitative structure-activity relationship study, genetic algorithm combined with multiple linear regression was used to select significant molecular descriptors. The MLR model gave squared correlation coefficient ...
Dunson David B DB Department of Statistical Science, Box 90251, 218 Old Chemistry Building, Duke University, Durham, NC 27708-0251, - - 2010
Mixtures provide a useful approach for relaxing parametric assumptions. Discrete mixture models induce clusters, typically with the same cluster allocation for each parameter in multivariate cases. As a more flexible approach that facilitates sparse nonparametric modeling of multivariate random effects distributions, this article proposes a kernel partition process (KPP) in ...
Kempe Henrik - - 2010
The imprinting factors of the β-lactam antibiotics penicillin V, methicillin, nafcillin, oxacillin, cloxacillin, dicloxacillin, and piperacillin on a poly(methacrylic acid-co-trimethylolpropane trimethacrylate) molecularly imprinted stationary phase targeted for penicillin G were correlated with molecular descriptors obtained by molecular computation. One-parameter linear regression and multivariate data analysis by principal component analysis and ...
Parenteau Marie-Pierre - - 2012
A land use regression (LUR) model for the mapping of NO(2) concentrations in Ottawa, Canada was created based on data from 29 passive air quality samplers from the City of Ottawa's National Capital Air Quality Mapping Project and two permanent stations. Model sensitivity was assessed against three spatial representations of ...
Natalini Benedetto - - 2010
Owing to the exceptional sophistication of chiral ligand-exchange chromatography (CLEC) systems operating in the presence of chiral mobile phase (CMP) additives, only few studies dealing with mechanistic investigations have been presented so far. Nevertheless, dedicated computational protocols applied to simplified models, can furnish valuable information on the factors that mainly ...
Pourbasheer Eslam - - 2011
Multiple linear regressions (MLR) and support vector machine (SVM) were used to develop quantitative structure-activity relationship (QSAR) models of novel Hepatitis C virus (HCV) NS5B polymerase inhibitors. Various kinds of molecular descriptors were calculated to represent the molecular structures of compounds, such as chemical, topological, geometrical, and quantum descriptors. Principal ...
García Isela - - 2011
In the work described here, we developed the first multi-target quantitative structure-activity relationship (QSAR) model able to predict the results of 42 different experimental tests for GSK-3 inhibitors with heterogeneous structural patterns. GSK-3β inhibitors are interesting candidates for developing anti-Alzheimer compounds. GSK-3β are also of interest as anti-parasitic compounds active ...
Naik Pradeep Kumar - - 2010
Epipodophyllotoxins are the most important anticancer drugs used in chemotherapy for various types of cancers. To further, improve their clinical efficacy a large number of epipodophyllotoxin derivatives have been synthesized and tested over the years. In this study, a quantitative structure-activity relationship (QSAR) model has been developed between percentage of ...
Cichero Elena - - 2011
3,4,5-Trisubstituted-1,2,4-4H-triazoles (TTs) have recently been identified as a new class of potent non-nucleoside HIV-1 reverse transcriptase (RT) inhibitors. Two series of triazoles have been studied, one of which was also screened against the Y188L mutant. A computational strategy based on molecular docking studies followed by comparative molecular fields analysis (CoMFA) ...
Huang Hung-Jin - - 2010
Peroxisome proliferator-activated receptors alpha, delta and gamma are a collection of ligand-activated transcription factors crucial in lipid and glucose homeostasis. The involvement of these receptors in lipid metabolism makes them perfect therapeutic target for treating obesity and stroke. In this study, 'sum of activity' model was employed to design multi-target ...
Onişor Cristina - - 2010
The main goal of this study was to estimate the lipophilicity and investigate the molecular mechanism of retention of bile acids and their derivatives in order to find an objective manner of quantitative comparison of different chemically bonded stationary phases for high performance TLC in terms of their (dis)similarities. Highly ...
Singla Rajeev K - - 2010
QSAR analysis of a series of previously synthesised 1-(1H-1,2,4-triazole-1-yl)-2-(2,4-difluorophenyl)-3-substituted-2-propanols(TDFPP) as analogues of fluconazole were tested for growth inhibitory activity against Candida albicans using computer assisted multiple regression analysis. This was in order to explore the selectivity requirements for fungicidal activity against C. albicans among these congeners. A training set comprising ...
Schwöbel Johannes A H - - 2010
A model has been developed to predict the kinetic rate constants (k(GSH)) of α,β-unsaturated Michael acceptor compounds for their reaction with glutathione (GSH). The model uses the local charge-limited electrophilicity index ω(q) [Wondrousch, D., et al. (2010) J. Phys. Chem. Lett. 1, 1605-1610] at the β-carbon atom as a descriptor ...
de Melo Eduardo Borges - - 2010
Two multivariate studies, a PCA-SAR and a PLS-QSAR, of 3-aryl-4-hydroxyquinolin-2(1H)-one derivatives described as type I fatty acid synthase (FAS) inhibitors, are presented in this work. The variable selection was performed with the Fisher's weight and Ordered Predictors Selection (OPS) algorithm, respectively. In the PCA, a separation between active and inactive ...
Mercader Andrew G - - 2010
We compare three methods for the selection of optimal subsets of molecular descriptors from a much greater pool of such regression variables. On the one hand is our enhanced replacement method (ERM) and on the other is the simpler replacement method (RM) and the genetic algorithm (GA). These methods avoid ...
Sui Xiaofan - - 2010
This paper quantitatively investigated the contribution of molecular properties to the volume of distribution in human (V(d human) ) when extrapolated from preclinical animal data, and identified which molecular descriptors and animal species were essential or better for acquiring the optimal accuracy of extrapolation. First, several two-dimensional molecular descriptors which ...
Srivastava Vikas - - 2010
Computational chemistry is playing an increasingly important role in drug design and discovery, structural biology, and quantitative structure-activity relationship studies. A series of 4(3H)-quinozolone derivatives were screened for two-dimensional quantitative structure-activity relationship studies and subsequently their absorption, distribution, metabolism, and excretion (ADME) properties with the use of soft modeling techniques ...
Caballero Julio - - 2010
Inhibitory activities of flavonoid derivatives against aldose reductase (AR) enzyme were modelled by using CoMFA, CoMSIA and GALAHAD methods. CoMFA and CoMSIA methods were used for deriving quantitative structure-activity relationship (QSAR) models. All QSAR models were trained with 55 compounds, after which they were evaluated for predictive ability with additional ...
Stojić Nataša - - 2010
In this work, a novel algorithm for optimization of counter-propagation artificial neural networks has been used for development of quantitative structure-activity relationships model for prediction of the estrogenic activity of endocrine-disrupting chemicals. The search for the best model was performed using genetic algorithms. Genetic algorithms were used not only for ...
Ekins Sean - - 2010
Drug-induced liver injury (DILI) is one of the most important reasons for drug development failure at both preapproval and postapproval stages. There has been increased interest in developing predictive in vivo, in vitro, and in silico models to identify compounds that cause idiosyncratic hepatotoxicity. In the current study, we applied ...
Virsdoia Vijay - - 2010
The resurgence of tuberculosis and the emergence of multidrug-resistant strains of Mycobacteria necessitate the search for new classes of antimycobacterial agents. We have synthesized a small library of 50 analogues of 4-(arylamino)coumarins with various aromatic amines at the C(4) - position of the coumarin scaffold. The compounds were evaluated for ...
Le-Thi-Thu Huong - - 2011
The present work is devoted to the development and application of a multi-agent Quantitative Structure-Activity Relationship (QSAR) classification system for tyrosinase inhibitor identification, in which the individual QSAR outputs are the inputs of a fusion approach based on the voting mechanism. The individual models are based on TOMOCOMD-CARDD (TOpological Molecular ...
Weber Karen C - - 2010
Two-dimensional and 3D quantitative structure-activity relationships studies were performed on a series of diarylpyridines that acts as cannabinoid receptor ligands by means of hologram quantitative structure-activity relationships and comparative molecular field analysis methods. The quantitative structure-activity relationships models were built using a data set of 52 CB1 ligands that can ...
Trifković Jelena - - 2010
A quantitative structure-retention relationship study has been performed to correlate the retention of 33 newly synthesized arylpiperazines with their molecular characteristics, using thin-layer chromatography. Principal component analysis followed by multiple linear regression (MLR), principal component regression (PCR) and partial least squares (PLS) was performed to identify the most important factors, ...
Ghavami Raouf - - 2010
High resolution gas chromatographic relative retention time (HRGC-RRT) models were developed to predict relative retention times of the 209 individual polychlorinated biphenyls (PCBs) congeners. To estimate and predict the HRGC-RRT values of all PCBs on 18 different stationary phases, a multiple linear regression equation of the form RRT = a(o) + a(1) (no. o-Cl) + a(2) ...
Rajak Harish - - 2010
A novel series of N'-{5-[(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl}-N4-(4-substituted benzaldehyde)-semicarbazones, N1-{5-[(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl}-N4-[1-(4-substituted phenyl)ethanone]-semicarbazones and N1-{5-[(1H-indol-3-ylmethyl)-1,3,4-thiadiazol-2-yl}-N4-[1-(4-substituted phenyl) (phenyl) methanone]-semicarbazones were synthesized and evaluated for their anticonvulsant potential using maximal electroshock seizure (MES) and subcutaneous pentylenetrtrazole (scPFZ) models. The minimal motor impairment (neurotoxicity) was determined by rotorod test. The results of the present study confirmed the requirements ...
Mahipal - - 2010
The article describes the development of a robust pharmacophore model and the investigation of structure activity relationship analysis of 48 aminophenyl benzamide derivatives reported for Histone Deacetylase (HDAC) inhibition using PHASE module of Schrodinger software. A five point pharmacophore model consisting of two aromatic rings (R), two hydrogen bond donors ...
Roy Kuldeep K - - 2011
The present study describes a systematic 3D-QSAR study consisting of pharmacophore modeling, docking, and integration of ligand-based and structure-based drug design approaches, applied on a dataset of 72 Hsp90 inhibitors as anti-cancer agents. The best pharmacophore model, with one H-bond donor (HBD), one H-bond acceptor (HBA), one hydrophobic_aromatic (Hy_Ar), and ...
Manoharan Prabu - - 2010
The ability to identify fragments that interact with a biological target is a key step in FBDD. To date, the concept of fragment based drug design (FBDD) is increasingly driven by bio-physical methods. To expand the boundaries of QSAR paradigm, and to rationalize FBDD using In silico approach, we propose ...
Ravichandran V - - 2011
Inhibition of human immunodeficiency virus 1 (HIV-1) protease is an important strategy for the treatment of HIV and acquired immune deficiency syndrome (AIDS). Therefore, HIV-1 protease inhibitory activity of dihydropyranone derivatives has been analyzed with different physico-chemical parameters. In the present work, QSAR studies were performed on a series of ...
Mishra Rama K - - 2010
Studies reported here are aimed to investigate the important structural features that characterize the human EP(3) antagonists. Based on the knowledge of low-energy conformation of the endogenous ligand, the initial hit analogs were prepared. Subsequently, a ligand-based lead optimization approach using pharmacophore model generation was utilized. A 5-point pharmacophore using ...
Warner Daniel J - - 2010
An algorithm to automatically identify and extract matched molecular pairs from a collection of compounds has been developed, allowing the learning associated with each molecular transformation to be readily exploited in drug discovery projects. Here, we present the application to an example data set of 11 histone deacetylase inhibitors. The ...
Gupta Amit K - - 2010
A pharmacophore model has been developed for determining the essential structural requirements for antimalarial activity from the eight series of substituted 1,2,4-trioxanes. The best pharmacophore model possessing two aliphatic hydrophobic, one aromatic hydrophobic, one hydrogen-bond (H-bond) acceptor, and one H-bond acceptor (lipid) feature for antimalarial activity showed an excellent correlation ...
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