Predicting Solute Descriptors for Organic Chemicals by a Deep Neural Network (DNN) Using Basic Chemical Structures and a Surrogate Metric

A comprehensive comparison of molecular feature representations for use in predictive modeling

(2021) Tomaž Stepišnik et al.   COMPUTERS IN BIOLOGY AND MEDICINE

Quantitative structure activity relationships (QSARs) and machine learning models for abiotic reduction of organic compounds by an aqueous Fe(II) complex

(2021) Yidan Gao et al.   WATER RESEARCH

Machine Learning: New Ideas and Tools in Environmental Science and Engineering

(2021) Shifa Zhong et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Wayne State University experimental descriptor database for use with the solvation parameter model

(2020) Colin F. Poole   JOURNAL OF CHROMATOGRAPHY A

Screening new persistent and bioaccumulative organics in China’s inventory of industrial chemicals

(2020) Xianming Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predicting Aqueous Adsorption of Organic Compounds onto Biochars, Carbon Nanotubes, Granular Activated Carbons, and Resins with Machine Learning

(2020) Kai Zhang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

A Structure-Based Platform for Predicting Chemical Reactivity

(2020) Frederik Sandfort et al.   Chem

Designing exceptional gas-separation polymer membranes using machine learning

(2020) J. Wesley Barnett et al.   Science Advances

Shedding Light On “Black Box” Machine Learning Models for Predicting the Reactivity of HO• Radicals toward Organic Compounds

(2020) Shifa Zhong et al.   CHEMICAL ENGINEERING JOURNAL

Identification of Potential PBT/POP-Like Chemicals by a Deep Learning Approach Based on 2D Structural Features

(2020) Xiangfei Sun et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Molecular image-convolutional neural network (CNN) assisted QSAR models for predicting contaminant reactivity toward OH radicals: Transfer learning, data augmentation and model interpretation

(2020) Shifa Zhong et al.   CHEMICAL ENGINEERING JOURNAL

QSAR modelling study of the bioconcentration factor and toxicity of organic compounds to aquatic organisms using machine learning and ensemble methods

(2019) Haixin Ai et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Descriptors for terpene esters from chromatographic and partition measurements: Estimation of human odor detection thresholds

(2019) Michael H. Abraham et al.   JOURNAL OF CHROMATOGRAPHY A

A Deep Neural Network Combined with Molecular Fingerprints (DNN-MF) to Develop Predictive Models for Hydroxyl Radical Rate Constants of Water Contaminants

(2019) Shifa Zhong et al.   JOURNAL OF HAZARDOUS MATERIALS

Machine learning models for hydrogen bond donor and acceptor strengths using large and diverse training data generated by first-principles interaction free energies

(2019) Christoph A. Bauer et al.   Journal of Cheminformatics

Determination of the hydrogen-bond acidity and basicity for un-dissociated hydrazoic acid, isocyanic acid and isothiocyanic acid

(2019) Michael H. Abraham et al.   JOURNAL OF MOLECULAR LIQUIDS

Detecting the bioaccumulation patterns of chemicals through data-driven approaches

(2018) Francesca Grisoni et al.   CHEMOSPHERE

Can poly-parameter linear-free energy relationships (pp-LFERs) improve modelling bioaccumulation in fish?

(2018) Shizhen Zhao et al.   CHEMOSPHERE

Calculation of the Abraham model solute descriptors for the pharmaceutical compound acipimox based on experimental solubility data

(2018) William E. Acree et al.   PHYSICS AND CHEMISTRY OF LIQUIDS

MoleculeNet: a benchmark for molecular machine learning

(2018) Zhenqin Wu et al.   Chemical Science

Molecular Similarity-Based Domain Applicability Metric Efficiently Identifies Out-of-Domain Compounds

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

Quantum Chemically Estimated Abraham Solute Parameters Using Multiple Solvent–Water Partition Coefficients and Molecular Polarizability

(2017) Yuzhen Liang et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Experimental determination of solvent-water partition coefficients and Abraham parameters for munition constituents

(2016) Yuzhen Liang et al.   CHEMOSPHERE

Predicting solvent-water partitioning of charged organic species using quantum-chemically estimated Abraham pp-LFER solute parameters

(2016) Craig Warren Davis et al.   CHEMOSPHERE

Investigating the mechanisms of bioconcentration through QSAR classification trees

(2016) Francesca Grisoni et al.   ENVIRONMENT INTERNATIONAL

Descriptors for ions and ion-pairs for use in linear free energy relationships

(2016) Michael H. Abraham et al.   JOURNAL OF CHROMATOGRAPHY A

Molecular graph convolutions: moving beyond fingerprints

(2016) Steven Kearnes et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Discovering governing equations from data by sparse identification of nonlinear dynamical systems

(2016) Steven L. Brunton et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

QSAR models for bioconcentration: Is the increase in the complexity justified by more accurate predictions?

(2015) Francesca Grisoni et al.   CHEMOSPHERE

Comparison between bioconcentration factor (BCF) data provided by industry to the European Chemicals Agency (ECHA) and data derived from QSAR models

(2015) Maria I. Petoumenou et al.   ENVIRONMENTAL RESEARCH

Predicting Storage–Lipid Water Partitioning of Organic Solutes from Molecular Structure

(2015) Anett Geisler et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Why is Tanimoto index an appropriate choice for fingerprint-based similarity calculations?

(2015) Dávid Bajusz et al.   Journal of Cheminformatics

Sorption Mechanism and Predictive Models for Removal of Cationic Organic Contaminants by Cation Exchange Resins

(2014) Nastaran Jadbabaei et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Applications of Polyparameter Linear Free Energy Relationships in Environmental Chemistry

(2014) Satoshi Endo et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

FreeSolv: a database of experimental and calculated hydration free energies, with input files

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Quantum mechanical estimation of Abraham hydrogen bond parameters using 1:1 donor-acceptor complexes

(2014) Obaidur Rahaman et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

Predicting hexadecane–air equilibrium partition coefficients (L) using a group contribution approach constructed from high quality data

(2013) T.N. Brown   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Integration of QSAR models for bioconcentration suitable for REACH

(2013) Andrea Gissi et al.   SCIENCE OF THE TOTAL ENVIRONMENT

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

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

Screening for PBT Chemicals among the “Existing” and “New” Chemicals of the EU

(2012) Sebastian Strempel et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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

(2012) Faizan Sahigara et al.   MOLECULES

Prediction models for the Abraham hydrogen bond donor strength: comparison of semi-empirical, ab initio, and DFT methods

(2011) Johannes A. H. Schwöbel et al.   JOURNAL OF PHYSICAL ORGANIC CHEMISTRY

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

(2010) Chun Wei Yap   JOURNAL OF COMPUTATIONAL CHEMISTRY

Evaluating Activated Carbon−Water Sorption Coefficients of Organic Compounds Using a Linear Solvation Energy Relationship Approach and Sorbate Chemical Activities

(2009) Yang-hsin Shih et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

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