Decision trees versus support vector machine for classification of androgen receptor ligands.

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：: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：: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：:On the basis of computer prediction of biological activity by PASS and toxicity by DEREK, the most prospective 18 alkylaminoacyl derivatives of 3-amino-benzo-[d]-isothiazole were selected. Their local anesthetic action was assessed using an in vitro preparation of the isolated peroneal nerve of the frog. The local ane...

journal_title：SAR and QSAR in environmental research

authors： Geronikaki A,Vicini P,Theophilidis G,Lagunin A,Poroikov V,Dearden JC

更新日期：2003-10-01 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：: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：:Perfluorinated chemicals (PFCs) form a special category of organofluorine compounds with particularly useful and unique properties. Their large use over the past decades increased the interest in the study of their environmental fate. Fluorocarbons may have direct or indirect environmental impact through the products ...

journal_title：SAR and QSAR in environmental research

authors： Dimitrov S,Kamenska V,Walker JD,Windle W,Purdy R,Lewis M,Mekenyan O

更新日期：2004-02-01 00:00:00

abstract：:The development of more efficient, ethical, and effective means of assessing the effects of chemicals on human health and the environment was a lifetime goal of Gilman Veith. His work has provided the foundation for the use of chemical structure for informing toxicological assessment by regulatory agencies the world o...

journal_title：SAR and QSAR in environmental research

authors： Sullivan KM,Manuppello JR,Willett CE

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：:With the ever-growing number of xenobiotics that can potentially contaminate the environment, the determination of their mammalian toxicity is of prime importance. In this context, LD50 tests on rats and mice have been used for a long time to express the relative hazard associated with the acute toxicity of inorganic ...

journal_title：SAR and QSAR in environmental research

authors： Devillers J,Devillers H

更新日期：2009-07-01 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：: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：: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

authors： Van de Waterbeemd H,De Groot M

更新日期：2002-05-01 00:00:00

abstract：:Abstract In 1993, an international project on QSAR has been started with funding from the Commission of the European Union. The first part of the project is focused on preparing an overview of existing models for the prediction of environmental parameters such as bioconcentration, sorption, degradation and ecotoxici...

journal_title：SAR and QSAR in environmental research

authors： Hermens J,Balaz S,Damborsky J,Karcher W,Müller M,Peijnenburg W,Sabljic A,Sjöström M

更新日期：1995-09-01 00:00:00

abstract：:In this work, a descriptor, SVRG (principal component scores vector of radial distribution function descriptors and geometrical descriptors), was derived from principal component analysis (PCA) of a matrix of two structural variables of coded amino acids, including radial distribution function index (RDF) and geometri...

journal_title：SAR and QSAR in environmental research

authors： Tong J,Che T,Li Y,Wang P,Xu X,Chen Y

更新日期：2011-07-01 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：:The evaluation of persistency of chemicals in environmental media (water, soil, sediment) is included in European Regulations, in the context of the Persistence, Bioaccumulation and Toxicity (PBT) assessment. In silico predictions are valuable alternatives for compounds screening and prioritization. However, already e...

journal_title：SAR and QSAR in environmental research

authors： Lunghini F,Marcou G,Azam P,Enrici MH,Van Miert E,Varnek A

更新日期：2020-07-01 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：: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：: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：: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：:Retrometabolic drug design approaches incorporate metabolic and toxicological considerations into the drug design process and represent a novel, systematic methodology for the design of safe compounds. Two major design concepts aimed to increase the therapeutic index (the activity/toxicity ratio) of drugs were develop...

journal_title：SAR and QSAR in environmental research

authors： Bodor N,Buchwald P,Huang MJ

更新日期：1998-01-01 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：: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：:COX-2 inhibitors exhibit anticancer effects in various cancer models but due to the adverse side effects associated with these inhibitors, targeting molecules downstream of COX-2 (such as mPGES-1) has been suggested. Even after calls for mPGES-1 inhibitor design, to date there are only a few published inhibitors targe...

journal_title：SAR and QSAR in environmental research

authors： Misra S,Saini M,Ojha H,Sharma D,Sharma K

更新日期：2017-01-01 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：: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：:Abstract On the basis of a set of 593 experimental octanol/water partition coefficients (log P) for pesticides, the simulation performances of two models using computable descriptors are compared. The back propagation neural network model designed from autocorrelation descriptors (SAR QSAR Environ. Res. (1997), 7, 1...

journal_title：SAR and QSAR in environmental research

authors： Devillers J

更新日期：1999-07-01 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：: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