Aquatic toxicity (Pre)screening strategy for structurally diverse chemicals: global or local classification tree models?

The advantages of the Matthews correlation coefficient (MCC) over F1 score and accuracy in binary classification evaluation

(2020) Davide Chicco et al.   BMC GENOMICS

QSAR Use in REACH Analyses of Alternatives to Predict Human Health and Environmental Toxicity of Alternative Chemical Substances

(2020) Kazue Chinen et al.   Integrated Environmental Assessment and Management

Mechanisms of soft and hard electrophile toxicities

(2019) Richard M. LoPachin et al.   TOXICOLOGY

Ecotoxicological QSAR modeling of organic compounds against fish: Application of fragment based descriptors in feature analysis

(2019) Kabiruddin Khan et al.   AQUATIC TOXICOLOGY

Multivariate comparison of classification performance measures

(2018) Davide Ballabio et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

In silico prediction of chemical genotoxicity using machine learning methods and structural alerts

(2018) Defang Fan et al.   Toxicology Research

QSAR and Classification Study on Prediction of Acute Oral Toxicity of N-Nitroso Compounds

(2018) Tengjiao Fan et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Functional lung avoidance and response-adaptive escalation (FLARE) RT: Multimodality plan dosimetry of a precision radiation oncology strategy

(2017) Eunsin Lee et al.   MEDICAL PHYSICS

Using data mining techniques to characterize participation in observational studies

(2016) Ariel Linden et al.   JOURNAL OF EVALUATION IN CLINICAL PRACTICE

Acute aquatic toxicity of organic solvents modeled by QSARs

(2016) A. Levet et al.   JOURNAL OF MOLECULAR MODELING

Predicting Structures of Ru-Centered Dyes: A Computational Screening Tool

(2016) Lisa A. Fredin et al.   JOURNAL OF PHYSICAL CHEMISTRY A

In silico toxicology: computational methods for the prediction of chemical toxicity

(2016) Arwa B. Raies et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

dendextend: an R package for visualizing, adjusting and comparing trees of hierarchical clustering

(2015) Tal Galili   BIOINFORMATICS

Exploring the role of quantum chemical descriptors in modeling acute toxicity of diverse chemicals to Daphnia magna

(2015) Reenu et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

3D-QSAR studies on the toxicity of substituted benzenes to Tetrahymena pyriformis: CoMFA, CoMSIA and VolSurf approaches

(2014) M. Salahinejad et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Identifying and designing chemicals with minimal acute aquatic toxicity

(2014) Jakub Kostal et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Predicting acute aquatic toxicity of structurally diverse chemicals in fish using artificial intelligence approaches

(2013) Kunwar P. Singh et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Paradigm Shift in Toxicity Testing and Modeling

(2012) Hongmao Sun et al.   AAPS Journal

Optimization of parameters for semiempirical methods VI: more modifications to the NDDO approximations and re-optimization of parameters

(2012) James J. P. Stewart   JOURNAL OF MOLECULAR MODELING

Comparison of Different Approaches to Define the Applicability Domain of QSAR Models

(2012) Faizan Sahigara et al.   MOLECULES

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Application of the Hard and Soft, Acids and Bases (HSAB) Theory to Toxicant–Target Interactions

(2011) Richard M. LoPachin et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Measurement and Estimation of Electrophilic Reactivity for Predictive Toxicology

(2011) Johannes A. H. Schwöbel et al.   CHEMICAL REVIEWS

Towards rational molecular design: derivation of property guidelines for reduced acute aquatic toxicity

(2011) Adelina M. Voutchkova et al.   GREEN CHEMISTRY

Quantitative structure–activity relationship analysis of acute toxicity of diverse chemicals to Daphnia magna with whole molecule descriptors

(2011) M. Moosus et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Global versus local QSPR models for persistent organic pollutants: balancing between predictivity and economy

(2011) Tomasz Puzyn et al.   STRUCTURAL CHEMISTRY

Algorithms for hierarchical clustering: an overview

(2011) Fionn Murtagh et al.   Wiley Interdisciplinary Reviews-Data Mining and Knowledge Discovery

Development of an ecotoxicity QSAR model for the KAshinhou Tool for Ecotoxicity (KATE) system, March 2009 version

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

Using support vector regression coupled with the genetic algorithm for predicting acute toxicity to the fathead minnow

(2010) Y. Wang et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

In Vitro Screening of Environmental Chemicals for Targeted Testing Prioritization: The ToxCast Project

(2009) Richard S. Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

QSAR modeling of toxicity of diverse organic chemicals to Daphnia magna using 2D and 3D descriptors

(2009) Supratik Kar et al.   JOURNAL OF HAZARDOUS MATERIALS

Quantitative Structure–Activity Relationship (QSAR) Modeling of EC50of Aquatic Toxicities forDaphnia magna

(2009) Alan R. Katritzky et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART A-CURRENT ISSUES

Global or Local QSAR: Is There a Way Out?

(2009) Miklos Feher et al.   Quantitative structure-activity relationships & combinatorial science

Classification of chemicals according to mechanism of aquatic toxicity: An evaluation of the implementation of the Verhaar scheme in Toxtree

(2008) S.J. Enoch et al.   CHEMOSPHERE

The Toxicity Data Landscape for Environmental Chemicals

(2008) Richard Judson et al.   ENVIRONMENTAL HEALTH PERSPECTIVES

Review of (Quantitative) Structure–Activity Relationships for Acute Aquatic Toxicity

(2008) Tatiana I. Netzeva et al.   Quantitative structure-activity relationships & combinatorial science