Ensemble machine learning to evaluate the in vivo acute oral toxicity and in vitro human acetylcholinesterase inhibitory activity of organophosphates

Intermolecular interaction characteristics of the all-carboatomic ring, cyclo[18]carbon: Focusing on molecular adsorption and stacking

(2020) Zeyu Liu et al.   CARBON

Quantitative structure-toxicity relationship model for acute toxicity of organophosphates via multiple administration routes in rats and mice

(2020) Liang-Liang Wang et al.   JOURNAL OF HAZARDOUS MATERIALS

Toxicity, monitoring and biodegradation of organophosphate pesticides: A review

(2019) Gurpreet Kaur Sidhu et al.   CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY

Ecotoxicological QSAR modeling of endocrine disruptor chemicals

(2019) Kabiruddin Khan et al.   JOURNAL OF HAZARDOUS MATERIALS

In silico toxicity evaluation of dioxins using structure–activity relationship (SAR) and two-dimensional quantitative structure–activity relationship (2D-QSAR)

(2019) Hong Yang et al.   ARCHIVES OF TOXICOLOGY

SAR and QSAR modeling of a large collection of LD50 rat acute oral toxicity data

(2019) Domenico Gadaleta et al.   Journal of Cheminformatics

ADMET Evaluation in Drug Discovery. 19. Reliable Prediction of Human Cytochrome P450 Inhibition Using Artificial Intelligence Approaches

(2019) Zhenxing Wu et al.   Journal of Chemical Information and Modeling

Systematic Modeling of log D7.4 Based on Ensemble Machine Learning, Group Contribution, and Matched Molecular Pair Analysis

(2019) Li Fu et al.   Journal of Chemical Information and Modeling

Types of pesticides involved in domestic and wild animal poisoning in Italy

(2019) Alessia Bertero et al.   SCIENCE OF THE TOTAL ENVIRONMENT

A tutorial on Gaussian process regression: Modelling, exploring, and exploiting functions

(2018) Eric Schulz et al.   JOURNAL OF MATHEMATICAL PSYCHOLOGY

A new computational model for the prediction of toxicity of phosphonate derivatives using QSPR

(2018) Rosa L. Camacho-Mendoza et al.   MOLECULAR DIVERSITY

Chemical warfare agent NOVICHOK - mini-review of available data

(2018) Eugenie Nepovimova et al.   FOOD AND CHEMICAL TOXICOLOGY

Resurrection and Reactivation of Acetylcholinesterase and Butyrylcholinesterase

(2018) Andrew J. Franjesevic et al.   CHEMISTRY-A EUROPEAN JOURNAL

Organophosphate Ester Flame Retardants and Plasticizers in Ocean Sediments from the North Pacific to the Arctic Ocean

(2017) Yuxin Ma et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Toxicology of organophosphorus compounds in view of an increasing terrorist threat

(2016) Franz Worek et al.   ARCHIVES OF TOXICOLOGY

Be aware of error measures. Further studies on validation of predictive QSAR models

(2016) Kunal Roy et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Epidemiology of animal poisoning: An overview on the features and spatio-temporal distribution of the phenomenon in the north-eastern Italian regions

(2016) Laura Bille et al.   FORENSIC SCIENCE INTERNATIONAL

Extreme Gradient Boosting as a Method for Quantitative Structure–Activity Relationships

(2016) Robert P. Sheridan et al.   Journal of Chemical Information and Modeling

A Historical Excursus on the Statistical Validation Parameters for QSAR Models: A Clarification Concerning Metrics and Terminology

(2016) Paola Gramatica et al.   Journal of Chemical Information and Modeling

A mechanism-based 3D-QSAR approach for classification and prediction of acetylcholinesterase inhibitory potency of organophosphate and carbamate analogs

(2016) Sehan Lee et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Quantitative Structure Activity Relationship for acute oral toxicity of pesticides on rats: Validation, domain of application and prediction

(2016) Mabrouk Hamadache et al.   JOURNAL OF HAZARDOUS MATERIALS

Suspected poisoning of domestic animals by pesticides

(2016) Francesca Caloni et al.   SCIENCE OF THE TOTAL ENVIRONMENT

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

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

Prediction of Human Clearance Based on Animal Data and Molecular Properties

(2015) Wenkang Huang et al.   Chemical Biology & Drug Design

In silico toxicity prediction of chemicals from EPA toxicity database by kernel fusion-based support vector machines

(2015) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Development of quantitative structure activity relationship (QSAR) model for disinfection byproduct (DBP) research: A review of methods and resources

(2015) Baiyang Chen et al.   JOURNAL OF HAZARDOUS MATERIALS

QSAR analysis of the effects of OATP1B1 transporter by structurally diverse natural products using a particle swarm optimization-combined multiple linear regression approach

(2013) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A survey on feature selection methods

(2013) Girish Chandrashekar et al.   COMPUTERS & ELECTRICAL ENGINEERING

Acetylcholinesterase Inhibitors: Pharmacology and Toxicology

(2013) Mirjana B. Colovic et al.   Current Neuropharmacology

QSAR Modeling: Where Have You Been? Where Are You Going To?

(2013) Artem Cherkasov et al.   JOURNAL OF MEDICINAL CHEMISTRY

The value of novel oximes for treatment of poisoning by organophosphorus compounds

(2013) Franz Worek et al.   PHARMACOLOGY & THERAPEUTICS

Quantitative structure–activity relationships for organophosphates binding to acetylcholinesterase

(2012) Christopher D. Ruark et al.   ARCHIVES OF TOXICOLOGY

Quantitative structure–activity relationship of organophosphate compounds based on molecular interaction fields descriptors

(2012) Jinsong Zhao et al.   ENVIRONMENTAL TOXICOLOGY AND PHARMACOLOGY

Real External Predictivity of QSAR Models. Part 2. New Intercomparable Thresholds for Different Validation Criteria and the Need for Scatter Plot Inspection

(2012) Nicola Chirico et al.   Journal of Chemical Information and Modeling

Update 2 of: Electrophilicity Index

(2011) Pratim Kumar Chattaraj et al.   CHEMICAL REVIEWS

Exploring nonlinear relationships in chemical data using kernel-based methods

(2011) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

Hydrolytic Stabilities of Halogenated Disinfection Byproducts: Review and Rate Constant Quantitative Structure–Property Relationship Analysis

(2011) Baiyang Chen   ENVIRONMENTAL ENGINEERING SCIENCE

Feature importance sampling-based adaptive random forest as a useful tool to screen underlying lead compounds

(2011) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

QSPR study of Setschenow constants of organic compounds using MLR, ANN, and SVM analyses

(2011) Jie Xu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Multiwfn: A multifunctional wavefunction analyzer

(2011) Tian Lu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Prediction of aqueous solubility of druglike organic compounds using partial least squares, back-propagation network and support vector machine

(2010) Dong-Sheng Cao et al.   JOURNAL OF CHEMOMETRICS

Toxicity Testing in the 21st Century: A Vision and a Strategy

(2010) Daniel Krewski et al.   JOURNAL OF TOXICOLOGY AND ENVIRONMENTAL HEALTH-PART B-CRITICAL REVIEWS

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

The boosting: A new idea of building models

(2009) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

A new strategy of outlier detection for QSAR/QSPR

(2009) Dong-Sheng Cao et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Universal Solvation Model Based on Solute Electron Density and on a Continuum Model of the Solvent Defined by the Bulk Dielectric Constant and Atomic Surface Tensions

(2009) Aleksandr V. Marenich et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Mass spectrometry identifies multiple organophosphorylated sites on tubulin

(2009) Hasmik Grigoryan et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Regression rules as a tool for predicting soil properties from infrared reflectance spectroscopy

(2008) Budiman Minasny et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

On Some Aspects of Variable Selection for Partial Least Squares Regression Models

(2007) Partha Pratim Roy et al.   Quantitative structure-activity relationships & combinatorial science