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

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：: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：:The OECD QSAR Toolbox is a software application intended to be used by governments, the chemical industry and other stakeholders in filling gaps in (eco)toxicity data needed for assessing the hazards of chemicals. The development and release of the Toolbox is a cornerstone in the computerization of hazard assessment, ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov SD,Diderich R,Sobanski T,Pavlov TS,Chankov GV,Chapkanov AS,Karakolev YH,Temelkov SG,Vasilev RA,Gerova KD,Kuseva CD,Todorova ND,Mehmed AM,Rasenberg M,Mekenyan OG

更新日期：2016-03-01 00:00:00

abstract：:Molecular modelling studies were performed to identify the essential structural requirements of quinoline-based derivatives for improving their antimalarial activity. The developed CoMFA, CoMSIA and HQSAR models for a training set comprising 37 derivatives showed good statistical significance in terms of internal cros...

journal_title：SAR and QSAR in environmental research

authors： Sharma R,Patil S,Maurya P

更新日期：2014-01-01 00:00:00

abstract：:Traditionally, QSAR and QSPR models have been fitted by splitting the available compounds into separate learning and validation sets. The model is then fitted to the learning set and assessed using the validation set. Cross-validation (CV) uses all available compounds for both purposes, so that the full body of availa...

journal_title：SAR and QSAR in environmental research

authors： Hawkins DM,Kraker JJ,Basak SC,Mills D

更新日期：2008-01-01 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：:Drug discovery and development research is undergoing a paradigm shift from a linear and sequential nature of the various steps involved in the drug discovery process of the past to the more parallel approach of the present, due to a lack of sufficient correlation between activities estimated by in vitro and in vivo a...

journal_title：SAR and QSAR in environmental research

authors： Saxena AK,Prathipati P

更新日期：2006-08-01 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：: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：: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：: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：: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：: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：:Quantitative structure-property relationship (QSPR) models were developed for predicting the pungency of a set of capsaicinoids. Multiple linear regression (MLR) coupled with topological substructural molecular descriptor (TOPS-MODE) approach was used. The best MLR model based on only five orthogonalized TOPS-MODE var...

journal_title：SAR and QSAR in environmental research

authors： Yu S,Jia S,Wang D,Lv Z,Chen Y,Wang N,Yao W,Yuan J

更新日期：2020-07-01 00:00:00

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

authors： Achary PG

更新日期：2014-01-01 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：: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：:γ-tubulin plays crucial role in the nucleation and organization of microtubules during cell division. Recent studies have also indicated its role in the regulation of microtubule dynamics at the plus end of the microtubules. Moreover, γ-tubulin has been found to be over-expressed in many cancer types, such as carcinom...

journal_title：SAR and QSAR in environmental research

authors： Suri C,Naik PK

更新日期：2015-06-01 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：: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

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

更新日期：2003-08-01 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：: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：: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：: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

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

更新日期：2017-10-01 00:00:00

abstract：:Genome based technologies such as sequencing and gene expression profiling using microarrays are creating massive amounts of data. Results from these studies have provided unique insights into targets, biochemical pathways, and biological systems affected by drug or xenobiotic chemical treatments. Moreover, these geno...

journal_title：SAR and QSAR in environmental research

authors： Paananen J,Wong G

更新日期：2006-02-01 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 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：: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：:()New data, tools and services recently made available on the web server (http://cactus.nci.nih.gov) 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

authors： Sitzmann M,Filippov IV,Nicklaus MC

更新日期：2008-01-01 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