Volume 10, Issue 2

Search all Molecular Diversity articles

May 2006

Ecotoxicological Modeling and Risk Assessment Using Chemometric Tools

Issue Editor:

Kunal Roy

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18 articles in this issue

Ecotoxicological modeling and risk assessment using chemometric tools
Kunal Roy
Editorial introduction 27 June 2006 Pages: 93 - 94
Toxicity of Aliphatic Ethers: A Comparative Study
Ante Miličević
Sonja Nikolić
Nenad Trinajstić
Full-length paper 19 May 2006 Pages: 95 - 99
Prediction of genotoxicity of various environmental pollutants by artificial neural network simulation
Ryo Shoji
Masato Kawakami
Full-length paper 27 June 2006 Pages: 101 - 108
A topological substructural molecular design to predict soil sorption coefficients for pesticides
Maykel Pérez González
Aliuska Morales Helguera
Isidro G. Collado
Full-length paper 19 May 2006 Pages: 109 - 118
Analyzing Toxicity Through Electrophilicity
D. R. Roy
U. Sarkar
P. Bultinck
Full-length paper 09 June 2006 Pages: 119 - 131
Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR)
Teodora Ivanciuc
Ovidiu Ivanciuc
Douglas J. Klein
Full-length paper 19 May 2006 Pages: 133 - 145
Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity
Christoph Helma
Full–length article 24 May 2006 Pages: 147 - 158
True prediction of lowest observed adverse effect levels
R. García-Domenech
J. V. de Julián-Ortiz
E. Besalú
Full-length paper 24 May 2006 Pages: 159 - 168
Megavariate analysis of environmental QSAR data. Part I – A basic framework founded on principal component analysis (PCA), partial least squares (PLS), and statistical molecular design (SMD)
Lennart Eriksson
Patrik L. Andersson
Mats Tysklind
Full-length paper 13 June 2006 Pages: 169 - 186
Megavariate Analysis of Environmental QSAR Data. Part II – Investigating Very Complex Problem Formulations Using Hierarchical, Non-Linear and Batch-Wise Extensions of PCA and PLS
Lennart Eriksson
Patrik L. Andersson
Mats Tysklind
Full-length paper 27 June 2006 Pages: 187 - 205
Discrimination between modes of toxic action of phenols using rule based methods
Ulf Norinder
Per Lidén
Henrik Boström
Full-length paper 24 May 2006 Pages: 207 - 212
A Novel RBF Neural Network Training Methodology to Predict Toxicity to Vibrio Fischeri
Georgia Melagraki
Antreas Afantitis
Alex Alexandridis
Full-length paper 27 June 2006 Pages: 213 - 221
Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors
Khalid Mohammed Khan
Zia Ullah
Zaheer ul Haq
Full Paper 19 May 2006 Pages: 223 - 231
Structure-toxicity relationships of nitroaromatic compounds
Olexandr Isayev
Bakhtiyor Rasulev
Jerzy Leszczynski
OriginalPaper 19 May 2006 Pages: 233 - 245
Three-Component Synthesis of Dialkyl 2-(Alkylimino-Methylene)3- (2,2,5-Trimethyl-4,6-Dioxo-1,3-Dioxan-5-Yl)-Succinates
Issa Yavari
Hasan Zare
Bita Mohtat
Full Length Paper 13 June 2006 Pages: 247 - 250
A One-Pot Entry to a Novel 3-H-benzo[d]pyrazolo[1,5-b]isothiazole Ring System
Paola Vicini
Matteo Incerti
Franca Zanardi
BriefCommunication 10 March 2006 Pages: 251 - 253
A Simple Homemade Reaction Station for use in Parallel Solution-Phase Synthesis. Optimization of a Regioselective One-Step Deprotective o-formylation Reaction Mediated by the Vilsmeier-Haack Reagent POCl₃⋅DMF
Vadim Kotlyar
Lior Shahar
J.-P. Lellouche
Full Length Paper 19 May 2006 Pages: 255 - 264
Three-component synthesis of functionalized 5-oxo-4,5-dihydroindeno[1,2-b]pyrans
Issa Yavari
Mehdi Sirouspour
Sanaz Souri
Full-length paper 16 June 2006 Pages: 265 - 270

Volume 10, Issue 2

Ecotoxicological modeling and risk assessment using chemometric tools

Toxicity of Aliphatic Ethers: A Comparative Study

Prediction of genotoxicity of various environmental pollutants by artificial neural network simulation

A topological substructural molecular design to predict soil sorption coefficients for pesticides

Analyzing Toxicity Through Electrophilicity

Modeling the bioconcentration factors and bioaccumulation factors of polychlorinated biphenyls with posetic quantitative super-structure/activity relationships (QSSAR)

Lazy structure-activity relationships (lazar) for the prediction of rodent carcinogenicity and Salmonella mutagenicity

True prediction of lowest observed adverse effect levels

Megavariate analysis of environmental QSAR data. Part I – A basic framework founded on principal component analysis (PCA), partial least squares (PLS), and statistical molecular design (SMD)

Megavariate Analysis of Environmental QSAR Data. Part II – Investigating Very Complex Problem Formulations Using Hierarchical, Non-Linear and Batch-Wise Extensions of PCA and PLS

Discrimination between modes of toxic action of phenols using rule based methods

A Novel RBF Neural Network Training Methodology to Predict Toxicity to Vibrio Fischeri

Successful computer guided planned synthesis of (4R)-thiazolidine carboxylic acid and its 2-substituted analogues as urease inhibitors

Structure-toxicity relationships of nitroaromatic compounds

Three-Component Synthesis of Dialkyl 2-(Alkylimino-Methylene)3- (2,2,5-Trimethyl-4,6-Dioxo-1,3-Dioxan-5-Yl)-Succinates

A One-Pot Entry to a Novel 3-H-benzo[d]pyrazolo[1,5-b]isothiazole Ring System

A Simple Homemade Reaction Station for use in Parallel Solution-Phase Synthesis. Optimization of a Regioselective One-Step Deprotective o-formylation Reaction Mediated by the Vilsmeier-Haack Reagent POCl₃⋅DMF

Three-component synthesis of functionalized 5-oxo-4,5-dihydroindeno[1,2-b]pyrans

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