Multi-task machine learning models for simultaneous prediction of tissue-to-blood partition coefficients of chemicals in mammals

Machine Learning Model for Screening Thyroid Stimulating Hormone Receptor Agonists Based on Updated Datasets and Improved Applicability Domain Metrics

(2023) Wenjia Liu et al.   Chemical Research in Toxicology

Graph Attention Network Model with Defined Applicability Domains for Screening PBT Chemicals

(2022) Haobo Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Developing QSAR Models with Defined Applicability Domains on PPARγ Binding Affinity Using Large Data Sets and Machine Learning Algorithms

(2021) Zhongyu Wang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predictive Multitask Deep Neural Network Models for ADME-Tox Properties: Learning from Large Datasets

(2019) Jan Wenzel et al.   Journal of Chemical Information and Modeling

QSPR models for bioconcentration factor (BCF): are they able to predict data of industrial interest?

(2019) F. Lunghini et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Toxicokinetics of the neonicotinoid insecticide imidacloprid in rainbow trout ( Oncorhynchus mykiss )

(2018) John A. Frew et al.   COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY

Quantitative Toxicity Prediction Using Topology Based Multitask Deep Neural Networks

(2018) Kedi Wu et al.   Journal of Chemical Information and Modeling

General Approach to Estimate Error Bars for Quantitative Structure–Activity Relationship Predictions of Molecular Activity

(2018) Ruifeng Liu et al.   Journal of Chemical Information and Modeling

TopP -S : Persistent homology-based multi-task deep neural networks for simultaneous predictions of partition coefficient and aqueous solubility

(2018) Kedi Wu et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Tissue distribution, bioaccumulation characteristics and health risk of antibiotics in cultured fish from a typical aquaculture area

(2018) Hui Chen et al.   JOURNAL OF HAZARDOUS MATERIALS

Prediction of bioconcentration factors in fish and invertebrates using machine learning

(2018) Thomas H. Miller et al.   SCIENCE OF THE TOTAL ENVIRONMENT

Uptake and Disposition of Select Pharmaceuticals by Bluegill Exposed at Constant Concentrations in a Flow-Through Aquatic Exposure System

(2017) Jian-Liang Zhao et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Comparison of the Predictive Performance and Interpretability of Random Forest and Linear Models on Benchmark Data Sets

(2017) Richard L. Marchese Robinson et al.   Journal of Chemical Information and Modeling

Comparison of Measured and Predicted Bioconcentration Estimates of Pharmaceuticals in Fish Plasma and Prediction of Chronic Risk

(2016) Gopinath Nallani et al.   BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

Bioconcentration and endocrine disruption effects of diazepam in channel catfish, Ictalurus punctatus

(2016) C.L. Overturf et al.   COMPARATIVE BIOCHEMISTRY AND PHYSIOLOGY C-TOXICOLOGY & PHARMACOLOGY

Tissue-specific uptake of the benzodiazepine oxazepam in adult Eurasian perch (Perca fluviatilis)

(2016) Martina Heynen et al.   Environmental Chemistry

Equilibrium Sorption of Structurally Diverse Organic Ions to Bovine Serum Albumin

(2016) Luise Henneberger et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Partitioning of Organic Ions to Muscle Protein: Experimental Data, Modeling, and Implications for in Vivo Distribution of Organic Ions

(2016) Luise Henneberger et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A simple method for estimating in vitro air-tissue and in vivo blood-tissue partition coefficients

(2015) Michael H. Abraham et al.   CHEMOSPHERE

Tissue-specific bioaccumulation of human and veterinary antibiotics in bile, plasma, liver and muscle tissues of wild fish from a highly urbanized region

(2015) Jian-Liang Zhao et al.   ENVIRONMENTAL POLLUTION

Uptake and Tissue Distribution of Pharmaceuticals and Personal Care Products in Wild Fish from Treated-Wastewater-Impacted Streams

(2015) Rumi Tanoue et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Observed and modeled effects of pH on bioconcentration of diphenhydramine, a weakly basic pharmaceutical, in fathead minnows

(2015) John W. Nichols et al.   ENVIRONMENTAL TOXICOLOGY AND CHEMISTRY

Bioavailability of the imidazole antifungal agent clotrimazole and its effects on key biotransformation genes in the common carp (Cyprinus carpio)

(2014) Jenna Corcoran et al.   AQUATIC TOXICOLOGY

General Model for Estimating Partition Coefficients to Organisms and Their Tissues Using the Biological Compositions and Polyparameter Linear Free Energy Relationships

(2013) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Partitioning of Organic Chemicals to Storage Lipids: Elucidating the Dependence on Fatty Acid Composition and Temperature

(2012) Anett Geisler et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Partitioning of Neutral Organic Compounds to Structural Proteins

(2012) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Tissue-Specific Uptake and Bioconcentration of the Oral Contraceptive Norethindrone in Two Freshwater Fishes

(2011) Gopinath C. Nallani et al.   ARCHIVES OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

Bioconcentration of ibuprofen in fathead minnow (Pimephales promelas) and channel catfish (Ictalurus punctatus)

(2011) Gopinath C. Nallani et al.   CHEMOSPHERE

Capacities of Membrane Lipids to Accumulate Neutral Organic Chemicals

(2011) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

A unified algorithm for predicting partition coefficients for PBPK modeling of drugs and environmental chemicals

(2010) Thomas Peyret et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs

(2007) Michael H. Abraham et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY