Utilizing high throughput screening data for predictive toxicology models: protocols and application to MLSCN assays

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2001 • 98,485 citations

Optimization by Simulated Annealing

1983 • 42,775 citations

Classification and Regression Trees.

1984 • 23,117 citations

Classification and Regression Trees.

1986 • 21,574 citations

The meaning and use of the area under a receiver operating characteristic (ROC) curve.

1982 • 20,275 citations

Classification and regression trees

1985 • 11,138 citations

Genetic Algorithms: Principles of Natural Selection Applied to Computation

1993 • 856 citations

Current Status of Methods for Defining the Applicability Domain of (Quantitative) Structure-Activity Relationships

2005 • 745 citations

Backward, forward and stepwise automated subset selection algorithms: Frequency of obtaining authentic and noise variables

1992 • 728 citations

Haloacetonitriles vs. Regulated Haloacetic Acids: Are Nitrogen-Containing DBPs More Toxic?

2006 • 680 citations

Genetic algorithms in chemometrics and chemistry: a review

2001 • 365 citations

Prediction of Biological Targets for Compounds Using Multiple-Category Bayesian Models Trained on Chemogenomics Databases

2006 • 337 citations

HERG K+ channels: friend and foe

2001 • 284 citations

Similarity to Molecules in the Training Set Is a Good Discriminator for Prediction Accuracy in QSAR

2004 • 272 citations

The fathead minnow in aquatic toxicology: Past, present and future

2006 • 266 citations

Compound Cytotoxicity Profiling Using Quantitative High-Throughput Screening

2007 • 249 citations

Polycyclic aromatic hydrocarbons in marine organisms from the Adriatic Sea, Italy

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Automated Descriptor Selection for Quantitative Structure-Activity Relationships Using Generalized Simulated Annealing

1995 • 193 citations

QSAR Prediction of Estrogen Activity for a Large Set of Diverse Chemicals under the Guidance of OECD Principles

2006 • 124 citations

Genetic Algorithm Guided Selection: Variable Selection and Subset Selection

2002 • 120 citations

Acetylcholinesterase inhibition: does it explain the toxicity of organophosphorus compounds?

2006 • 106 citations

Benzo[a]pyrene-induced DNA damage and p53 modulation in human hepatoma HepG2 cells for the identification of potential biomarkers for PAH monitoring and risk assessment

2006 • 95 citations

A novel QSAR model for predicting induction of apoptosis by 4-aryl-4H-chromenes

2006 • 93 citations

Cardiotoxicity of new antihistamines and cisapride

2002 • 89 citations

PASS: identification of probable targets and mechanisms of toxicity

2007 • 84 citations

Persistent Binding of Ligands to the Aryl Hydrocarbon Receptor

2007 • 67 citations

QSAR/QSPR Studies Using Probabilistic Neural Networks and Generalized Regression Neural Networks

2002 • 63 citations

Local Lazy Regression: Making Use of the Neighborhood to Improve QSAR Predictions

2006 • 63 citations

Toxicity-Indicating Structural Patterns

2006 • 61 citations

A new approach to QSAR modelling of acute toxicity†

2007 • 50 citations

Modeling Toxicity by Using Supervised Kohonen Neural Networks

2003 • 49 citations

On the nature, evolution and future of quantitative structure-activity relationships (QSAR) in toxicology

2004 • 36 citations

Acetylcholinesterase: Converting a vulnerable target to a template for antidotes and detection of inhibitor exposure

2006 • 30 citations

Defining the toxic mode of action of ester sulphonates using the joint toxicity of mixtures

2006 • 30 citations

Risk potentials for humans of original and remediated PAH-contaminated soils: application of biomarkers of effect

2004 • 28 citations

Modelling in vitro hepatotoxicity using molecular interaction fields and SIMCA

2004 • 28 citations

Classification of Potential Endocrine Disrupters on the Basis of Molecular Structure Using a Nonlinear Modeling Method

2004 • 27 citations

QSTR Study of Small Organic Molecules Against Tetrahymena pyriformis

2006 • 26 citations

Synthesis, Cardiotonic Activity, and Structure−Activity Relationships of 17β-Guanylhydrazone Derivatives of 5β-Androstane-3β,14β-diol Acting on the Na⁺,K⁺-ATPase Receptor

1997 • 22 citations

Pyridophens: Binary Pyridostigmine−Aprophen Prodrugs with Differential Inhibition of Acetylcholinesterase, Butyrylcholinesterase, and Muscarinic Receptors

2002 • 22 citations

Prediction of the Rodent Carcinogenicity of 60 Pesticides by the DEREKfW Expert System

2005 • 20 citations

Probabilistic neural network modeling of the toxicity of chemicals to Tetrahymena pyriformis with molecular fragment descriptors

2002 • 20 citations

Quantitative structure–activity relationships for toxicity and genotoxicity of halogenated aliphatic compounds: Wing spot test of Drosophila melanogaster

2006 • 17 citations

Oxyaniliniums as acetylcholinesterase inhibitors for the reversal of neuromuscular block

2002 • 16 citations

Molecular structural characteristics governing biocatalytic chlorination of PAH<scp>s</scp>by Chloroperoxidase fromCaldariomyces fumago

2004 • 13 citations

QSARS for acute toxicity of halogenated benzenes to bacteria in natural waters.

2006 • 5 citations

QSAR Study of Nitrobenzenes＇ Toxicity to Tetrahymena Pyriformis Using Semi-empirical Quantum Chemical Methods

2007 • 4 citations