First report on exploring classification and regression based QSAR modelling of Plasmodium falciparum glycogen synthase kinase (PfGSK-3) inhibitors.


: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 availability of experimental information (only one dataset is publicly available to our knowledge) and the absence of the target protein structure, the discovery of new inhibitors against PfGSK-3 is quite challenging. Against this background, we have made an effort to develop classification-based (using linear discriminant analysis or LDA) and regression-based quantitative structure-activity relationship (using group based-QSAR or G-QSAR) models for the categorization and quantitative prediction, respectively, of the activity of PfGSK-3 inhibitors. The classification model highlighted the contribution of electronic (Dipole-mag) and topological (S_tsC) descriptors in discriminating the PfGSK-3 inhibitors into more active and less active classes. The regression-based G-QSAR model showed the contribution of fragment-based descriptors (R1-chiV3 and R2-Most-vePotential) in determining the PfGSK-3 inhibitory activity, and also suggested modification sites for the improvement of PfGSK-3 inhibitory activity. The information obtained from this work could be utilized for the identification of novel PfGSK-3 inhibitors with a hope of overcoming the antimalarial resistance problem.


SAR QSAR Environ Res


Balasaheb Aher R,Roy K




Has Abstract


2015-01-01 00:00:00












  • Trends in structure-odor relationships.

    abstract::A number of structure-odor relationships concerning odor intensity and odor quality are presented. The sets which were used, the statistical methods which were employed and the principal results of the studies are analyzed and discussed. An attempt was made to recognize principal trends in the field of structure-odor ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章,评审


    authors: Chastrette M

    更新日期:1997-01-01 00:00:00

  • On the treatment of LUMO energies for their use as descriptors.

    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

    pub_type: 杂志文章


    authors: Burrow PD,Modelli A

    更新日期:2013-08-01 00:00:00

  • Simplified molecular input line entry system-based optimal descriptors: QSAR modelling for voltage-gated potassium channel subunit Kv7.2.

    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

    pub_type: 杂志文章


    authors: Achary PG

    更新日期:2014-01-01 00:00:00

  • Antibacterial activity and QSAR of chalcones against biofilm-producing bacteria isolated from marine waters.

    abstract::Biofouling in the marine environment is a major problem. In this study, three marine organisms, namely Bacillus flexus (LD1), Pseudomonas fluorescens (MD3) and Vibrio natriegens (MD6), were isolated from biofilms formed on polymer and metal surfaces immersed in ocean water. Phylogenetic analysis of these three organis...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Sivakumar PM,Prabhawathi V,Doble M

    更新日期:2010-04-01 00:00:00

  • How good are publicly available web services that predict bioactivity profiles for drug repurposing?

    abstract::Drug repurposing provides a non-laborious and less expensive way for finding new human medicines. Computational assessment of bioactivity profiles shed light on the hidden pharmacological potential of the launched drugs. Currently, several freely available computational tools are available via the Internet, which pred...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Murtazalieva KA,Druzhilovskiy DS,Goel RK,Sastry GN,Poroikov VV

    更新日期:2017-10-01 00:00:00

  • Creation of predictive models of aquatic toxicity of environmental pollutants with different mechanisms of action on the basis of molecular similarity and HYBOT descriptors.

    abstract::Over half of known industrial pollutants have minimal toxic effect, in line with the concept of "baseline toxicity"; such toxicity usually correlates well with lipophilicity. The remainder require additional descriptors in order to model their toxicity by the QSAR approach. Hence, it has not been possible, to date, to...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Raevsky OA,Dearden JC

    更新日期:2004-10-01 00:00:00

  • Molecular similarity based estimation of properties: a comparison of structure spaces and property spaces.

    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

    pub_type: 杂志文章


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

    更新日期:2001-02-01 00:00:00

  • Quantitative structure-activity relationship study of amide mosquito repellents.

    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

    pub_type: 杂志文章


    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

  • Effects of chemical reactivity of the toxicity of phosphorus fluoridates.

    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

    pub_type: 杂志文章


    authors: White WE

    更新日期:1999-01-01 00:00:00

  • Online resource for theoretical study of hydration of biopolymers.

    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

    pub_type: 杂志文章


    authors: Sobolev EV,Sobolev OV,Tikhonov DA

    更新日期:2008-04-01 00:00:00

  • Can the Internet help to meet the challenges in ADME and e-ADME?

    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

    pub_type: 杂志文章


    authors: Van de Waterbeemd H,De Groot M

    更新日期:2002-05-01 00:00:00

  • An empirical model for gas phase acidity and basicity estimation.

    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

    pub_type: 杂志文章


    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

  • DFT study on the structure-toxicity relationship of dioxin compounds using PLS analysis.

    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

    pub_type: 杂志文章


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

    更新日期:2007-07-01 00:00:00

  • Fragment-similarity-based QSAR (FS-QSAR) algorithm for ligand biological activity predictions.

    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

    pub_type: 杂志文章


    authors: Myint KZ,Ma C,Wang L,Xie XQ

    更新日期:2011-06-01 00:00:00

  • QSAR analysis for 6-arylpyrazine-2-carboxamides as Trypanosoma brucei inhibitors.

    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

    pub_type: 杂志文章


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

    更新日期:2017-02-01 00:00:00

  • Molecular property diagnostic suite (MPDS): Development of disease-specific open source web portals for drug discovery.

    abstract::Molecular property diagnostic suite (MPDS) is a Galaxy-based open source drug discovery and development platform. MPDS web portals are designed for several diseases, such as tuberculosis, diabetes mellitus, and other metabolic disorders, specifically aimed to evaluate and estimate the drug-likeness of a given molecule...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Nagamani S,Gaur AS,Tanneeru K,Muneeswaran G,Madugula SS,Consortium M,Druzhilovskiy D,Poroikov VV,Sastry GN

    更新日期:2017-11-01 00:00:00

  • QSPR analysis of the partitioning of vaporous chemicals in a water-gas phase system and the water solubility of liquid and solid chemicals on the basis of fragment and physicochemical similarity and hybot descriptors.

    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

    pub_type: 杂志文章


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

    更新日期:2005-02-01 00:00:00

  • A plausible mechanism for the mutagenic activity (Salmonella typhimurium TA100) of MX compounds: a formation of CG-CG(+)-CG radical cation by one-electron reduction.

    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

    pub_type: 杂志文章


    authors: Tuppurainen K

    更新日期:1997-01-01 00:00:00

  • In silico modelling of ADMET-a minireview of work from 2000 to 2004.

    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

    pub_type: 杂志文章,评审


    authors: Norinder U

    更新日期:2005-02-01 00:00:00

  • Role of in silico genotoxicity tools in the regulatory assessment of pharmaceutical impurities.

    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

    pub_type: 杂志文章,评审


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

    更新日期:2012-01-01 00:00:00

  • Quantitative structure-toxicity relationships for chlorophenols to bioluminescent lux-marked bacteria using atom-based semi-empirical molecular-orbital descriptors.

    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

    pub_type: 杂志文章


    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

  • Internet resources integrating many small-molecule databases.

    abstract::()New data, tools and services recently made available on the web server ( of the Computer-Aided Drug Design (CADD) Group, NCI, NIH, developed in the context of chemoinformatics and drug development work, are presented. These tools are designed for searching for structures in very large datab...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Sitzmann M,Filippov IV,Nicklaus MC

    更新日期:2008-01-01 00:00:00

  • QSTR with extended topochemical atom (ETA) indices. 15. Development of predictive models for toxicity of organic chemicals against fathead minnow using second-generation ETA indices.

    abstract::Modern industrialisation has led to the production of millions of toxic chemicals having hazardous effects on the ecosystem. It is impracticable to determine the toxic potential of a large number of chemicals in animal models, making the use of quantitative structure-toxicity relationship (QSTR) models an alternative ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Roy K,Das RN

    更新日期:2012-01-01 00:00:00

  • Variable selection using pair-correlation method. Environmental applications.

    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

    pub_type: 杂志文章


    authors: Héberger K,Rajkó R

    更新日期:2002-07-01 00:00:00

  • Identification of potential HIV-1 integrase strand transfer inhibitors: in silico virtual screening and QM/MM docking studies.

    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

    pub_type: 杂志文章


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

    更新日期:2013-01-01 00:00:00

  • In silico modelling of hazard endpoints: current problems and perspectives.

    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

    pub_type: 杂志文章


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

    更新日期:2003-10-01 00:00:00

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

    abstract::The aim of this study was to evaluate a multivariate statistical model, utilising Partial Least Squares (PLS) analysis, for the prediction of the acute toxicity of aliphatic chemicals to the ciliate Tetrahymena pyriformis. A model was developed that was capable of making a prediction regardless the mechanism of toxic ...

    journal_title:SAR and QSAR in environmental research

    pub_type: 杂志文章


    authors: Netzeva TI,Schultz TW,Aptula AO,Cronin MT

    更新日期:2003-08-01 00:00:00

  • Probing molecular mechanism of inhibitor bindings to bromodomain-containing protein 4 based on molecular dynamics simulations and principal component analysis.

    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

    pub_type: 杂志文章


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

    更新日期:2020-07-01 00:00:00

  • Structure-toxicity relationships for alkanones and alkenones.

    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

    pub_type: 杂志文章


    authors: Schultz TW,Sinks GD,Hunter RS

    更新日期:1995-01-01 00:00:00

  • 4D-QSAR study of HEPT derivatives by electron conformational-genetic algorithm method.

    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

    pub_type: 杂志文章


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

    更新日期:2012-07-01 00:00:00