Improvement of carcinogenicity prediction performances based on sensitivity analysis in variable selection of SVM models

Comparison and Possible Use ofIn SilicoTools for Carcinogenicity Within REACH Legislation

(2013) Chiara Milan et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

SMILES-based QSAR Approaches for Carcinogenicity and Anticancer Activity: Comparison of Correlation Weights for Identical SMILES Attributes

(2012) Andrey A. Toropov et al.   Anti-Cancer Agents in Medicinal Chemistry

Prediction of Acute Mammalian Toxicity Using QSAR Methods: A Case Study of Sulfur Mustard and Its Breakdown Products

(2012) Patricia Ruiz et al.   MOLECULES

A Structure-based QSAR and Docking Study on Imidazo[1,5-a][1,2,4]-triazolo[1,5-d][1,4,]benzodiazepines as Selective GABAAα5 Inverse Agonists

(2011) Sajjad Gharaghani et al.   Chemical Biology & Drug Design

Comparative Evaluation ofin SilicoSystems for Ames Test Mutagenicity Prediction: Scope and Limitations

(2011) Alexander Hillebrecht et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology

(2011) Romualdo Benigni et al.   CHEMICAL REVIEWS

Some findings relevant to the mechanistic interpretation in the case of predictive models for carcinogenicity based on the counter propagation artificial neural network

(2011) Natalja Fjodorova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Evaluating the applicability domain in the case of classification predictive models for carcinogenicity based on the counter propagation artificial neural network

(2011) Natalja Fjodorova et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational Evidence for α-Nitrosamino Radical as Initial Metabolite for Both the P450 Dealkylation and Denitrosation of Carcinogenic Nitrosamines

(2011) Li Ji et al.   JOURNAL OF PHYSICAL CHEMISTRY B

QSAR study of some CCR5 antagonists as anti-HIV agents using radial basis function neural network and general regression neural network on the basis of principal components

(2011) Mohsen Shahlaei et al.   MEDICINAL CHEMISTRY RESEARCH

Structural alerts for estimating the carcinogenicity of pesticides and biocides

(2011) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

SMILES-based optimal descriptors: QSAR modeling of carcinogenicity by balance of correlations with ideal slopes

(2010) A.A. Toropov et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of carcinogenicity for diverse chemicals based on substructure grouping and SVM modeling

(2010) Kazutoshi Tanabe et al.   MOLECULAR DIVERSITY

QSARs of aromatic amines: Identification of potent carcinogens

(2010) Rainer Franke et al.   MUTATION RESEARCH-FUNDAMENTAL AND MOLECULAR MECHANISMS OF MUTAGENESIS

Development of quantitative structure–activity relationship (QSAR) models to predict the carcinogenic potency of chemicals. II. Using oral slope factor as a measure of carcinogenic potency

(2010) Nina Ching Yi Wang et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 2. α-β unsaturated aliphatic aldehydes

(2010) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Evaluation of the OECD QSAR Application Toolbox and Toxtree for estimating the mutagenicity of chemicals. Part 1. Aromatic amines

(2010) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Evaluation of the OECD (Q)SAR Application Toolbox and Toxtree for predicting and profiling the carcinogenic potential of chemicals

(2010) E. Mombelli et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Quantitative structure-activity relationship modelling of the carcinogenic risk of nitroso compounds using regression analysis and the TOPS-MODE approach

(2010) A.M. Helguera et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Counter propagation artificial neural network categorical models for prediction of carcinogenicity for non-congeneric chemicals

(2010) N. Fjodorova et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Analysis of the co-evolutions of correlations as a tool for QSAR-modeling of carcinogenicity: an unexpected good prediction based on a model that seems untrustworthy

(2010) Alla Toropova et al.   Open Chemistry

Improvement of Multivariate Image Analysis Applied to Quantitative Structure-Activity Relationship (QSAR) Analysis by Using Wavelet-Principal Component Analysis Ranking Variable Selection and Least-Squares Support Vector Machine Regression: QSAR Study of Checkpoint Kinase WEE1 Inhibitors

(2009) Rodrigo A. Cormanich et al.   Chemical Biology & Drug Design

Ant colony optimization as a feature selection method in the QSAR modeling of anti-HIV-1 activities of 3-(3,5-dimethylbenzyl)uracil derivatives using MLR, PLS and SVM regressions

(2009) Mohammad Goodarzi et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Current Mathematical Methods Used in QSAR/QSPR Studies

(2009) Peixun Liu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Predictive Models for Carcinogenicity and Mutagenicity: Frameworks, State-of-the-Art, and Perspectives

(2009) E. BENFENATI et al.   JOURNAL OF ENVIRONMENTAL SCIENCE AND HEALTH PART C-ENVIRONMENTAL CARCINOGENESIS & ECOTOXICOLOGY REVIEWS

Quantitative and qualitative models for carcinogenicity prediction for non-congeneric chemicals using CP ANN method for regulatory uses

(2009) Natalja Fjodorova et al.   MOLECULAR DIVERSITY

Prediction of acute mammalian toxicity from QSARs and interspecies correlations

(2009) J. Devillers et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Predicting the hepatocarcinogenic potential of alkenylbenzene flavoring agents using toxicogenomics and machine learning

(2009) Scott S. Auerbach et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Combining Cluster Analysis, Feature Selection and Multiple Support Vector Machine Models for the Identification of Human Ether-a-go-go Related Gene Channel Blocking Compounds

(2008) Britta Nisius et al.   Chemical Biology & Drug Design

Critical Assessment of QSAR Models of Environmental Toxicity againstTetrahymena pyriformis:Focusing on Applicability Domain and Overfitting by Variable Selection

(2008) Igor V. Tetko et al.   Journal of Chemical Information and Modeling

Combinatorial QSAR Modeling of Chemical Toxicants Tested against Tetrahymena pyriformis

(2008) Hao Zhu et al.   Journal of Chemical Information and Modeling