Machine Learning Enables Accurate Prediction of Quinone Formation during Drug Metabolism

The Matthews correlation coefficient (MCC) should replace the ROC AUC as the standard metric for assessing binary classification

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Structure-Based Reactivity Profiles of Reactive Metabolites with Glutathione

(2020) Xiaomei Liu et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Transformer-CNN: Swiss knife for QSAR modeling and interpretation

(2020) Pavel Karpov et al.   Journal of Cheminformatics

Mechanistic studies on the drug metabolism and toxicity originating from cytochromes P450

(2020) Chaitanya K. Jaladanki et al.   DRUG METABOLISM REVIEWS

SMARTCyp 3.0: Enhanced cytochrome P450 site-of-metabolism prediction server

(2019) Lars Olsen et al.   BIOINFORMATICS

Analyzing Learned Molecular Representations for Property Prediction

(2019) Kevin Yang et al.   Journal of Chemical Information and Modeling

Formation and Biological Targets of Quinones: Cytotoxic versus Cytoprotective Effects

(2016) Judy L. Bolton et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Detection of Reactive Metabolites Using Isotope-Labeled Glutathione Trapping and Simultaneous Neutral Loss and Precursor Ion Scanning with Ultra-High-Pressure Liquid Chromatography Triple Quadruple Mass Spectrometry

(2015) Ke Huang et al.   ANALYTICAL CHEMISTRY

Feature Selection with theBorutaPackage

(2015) Miron B. Kursa et al.   Journal of Statistical Software

XenoSite server: a web-available site of metabolism prediction tool

(2014) M. K. Matlock et al.   BIOINFORMATICS

Preclinical Strategy to Reduce Clinical Hepatotoxicity Using in Vitro Bioactivation Data for >200 Compounds

(2012) Melanie Z. Sakatis et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Reactions and enzymes in the metabolism of drugs and other xenobiotics

(2012) Bernard Testa et al.   DRUG DISCOVERY TODAY

Mitigating Heterocycle Metabolism in Drug Discovery

(2012) David J. St. Jean et al.   JOURNAL OF MEDICINAL CHEMISTRY

Mechanistic insights into the bioactivation of phenacetin to reactive metabolites: A DFT study

(2012) Nikhil Taxak et al.   Computational and Theoretical Chemistry

Toxic Metabolite Formation from Troglitazone (TGZ): New Insights from a DFT Study

(2011) Vaibhav A. Dixit et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Online chemical modeling environment (OCHEM): web platform for data storage, model development and publishing of chemical information

(2011) Iurii Sushko et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovery Tactics To Mitigate Toxicity Risks Due to Reactive Metabolite Formation with 2-(2-Hydroxyaryl)-5-(trifluoromethyl)pyrido[4,3-d]pyrimidin-4(3H)-one Derivatives, Potent Calcium-Sensing Receptor Antagonists and Clinical Candidate(s) for the Treatment of Osteoporosis

(2010) Amit S. Kalgutkar et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Applicability Domains for Classification Problems: Benchmarking of Distance to Models for Ames Mutagenicity Set

(2010) Iurii Sushko et al.   Journal of Chemical Information and Modeling

PaDEL-descriptor: An open source software to calculate molecular descriptors and fingerprints

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Deleterious Effects of Reactive Metabolites

(2010) Sabry M. Attia   Oxidative Medicine and Cellular Longevity

Understanding the role of reactive metabolites in drug-induced hepatotoxicity: state of the science

(2008) Daniel J Antoine et al.   Expert Opinion on Drug Metabolism & Toxicology

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