Thermodynamics-Based Model Construction for the Accurate Prediction of Molecular Properties From Partition Coefficients

Development of pp-LFER and QSPR models for predicting the diffusion coefficients of hydrophobic organic compounds in LDPE

(2020) Tengyi Zhu et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Prediction of the aqueous solubility of diverse compounds by 2D-QSPR

(2020) Silvina E. Fioressi et al.   JOURNAL OF MOLECULAR LIQUIDS

A general linear free energy relationship for predicting partition coefficients of neutral organic compounds

(2020) Deliang Chen et al.   CHEMOSPHERE

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

Hydrophobicity versus electrophilicity: A new protocol toward quantitative structure-toxicity relationship

(2019) Ranita Pal et al.   Chemical Biology & Drug Design

e-Sweet: A Machine-Learning Based Platform for the Prediction of Sweetener and Its Relative Sweetness

(2019) Suqing Zheng et al.   Frontiers in Chemistry

Insights into pesticide toxicity against aquatic organism: QSTR models on Daphnia Magna

(2019) Lujue He et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Quantitative Effects of Substrate-Environment Interactions on the Free Energy Barriers of Reactions

(2019) Deliang Chen et al.   Journal of Physical Chemistry C

Prediction of Apolar Compound Sorption to Aquatic Natural Organic Matter Accounting for Natural Organic Matter Hydrophobicity Using Aqueous Two-Phase Systems

(2019) Kun Liu et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Development of quantitative structure-activity relationship models to predict potential nephrotoxic ingredients in traditional Chinese medicines

(2019) Yuqing Sun et al.   FOOD AND CHEMICAL TOXICOLOGY

How are Humans Exposed to Organic Chemicals Released to Indoor Air?

(2019) Li Li et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

QSPR study on the polyacrylate–water partition coefficients of hydrophobic organic compounds

(2019) Tengyi Zhu et al.   ENVIRONMENTAL SCIENCE AND POLLUTION RESEARCH

Using Machine Learning to Classify Bioactivity for 3486 Per- and Polyfluoroalkyl Substances (PFASs) from the OECD List

(2019) Weixiao Cheng et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Quantitative structure‐toxicity relationship: An “in silico study” using electrophilicity and hydrophobicity as descriptors

(2019) Gourhari Jana et al.   INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY

Development of Predictive Models for Identifying Potential S100A9 Inhibitors Based on Machine Learning Methods

(2019) Jihyeun Lee et al.   Frontiers in Chemistry

Is it possible to improve the quality of predictions from an “intelligent” use of multiple QSAR/QSPR/QSTR models?

(2018) Kunal Roy et al.   JOURNAL OF CHEMOMETRICS

Agonists of G-Protein-Coupled Odorant Receptors Are Predicted from Chemical Features

(2018) C. Bushdid et al.   Journal of Physical Chemistry Letters

OPERA models for predicting physicochemical properties and environmental fate endpoints

(2018) Kamel Mansouri et al.   Journal of Cheminformatics

In Silico Prediction of Chemical Toxicity for Drug Design Using Machine Learning Methods and Structural Alerts

(2018) Hongbin Yang et al.   Frontiers in Chemistry

ADME properties evaluation in drug discovery: in silico prediction of blood–brain partitioning

(2018) Lu Zhu et al.   MOLECULAR DIVERSITY

Consensus QSAR modeling of toxicity of pharmaceuticals to different aquatic organisms: Ranking and prioritization of the DrugBank database compounds

(2018) Kabiruddin Khan et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

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

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

An application of QSRR approach and multiple linear regression method for lipophilicity assessment of flavonoids

(2018) Mariusz Zapadka et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

Rapid Life-Cycle Impact Screening Using Artificial Neural Networks

(2017) Runsheng Song et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

An equation for the prediction of human skin permeability of neutral molecules, ions and ionic species

(2017) Keda Zhang et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

Structure–Kinetic Relationships of Passive Membrane Permeation from Multiscale Modeling

(2016) Callum J. Dickson et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Regulation of protein-ligand binding affinity by hydrogen bond pairing

(2016) D. Chen et al.   Science Advances

Toward a unifying strategy for the structure-based prediction of toxicological endpoints

(2015) Pau Carrió et al.   ARCHIVES OF TOXICOLOGY

The transfer of neutral molecules from water and from the gas phase to solvents acetophenone and aniline

(2015) Michael H. Abraham et al.   JOURNAL OF MOLECULAR LIQUIDS

Aug-MIA-QSPR Modeling of the Soil Sorption of Carboxylic Acid Herbicides

(2014) Mirlaine R. Freitas et al.   BULLETIN OF ENVIRONMENTAL CONTAMINATION AND TOXICOLOGY

In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends

(2013) Feixiong Cheng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

QSAR and QSPR Model Interpretation Using Partial Least Squares (PLS) Analysis

(2012) David T. Stanton   Current Computer-Aided Drug Design

Computational analysis of structure-based interactions and ligand properties can predict efflux effects on antibiotics

(2012) Aurijit Sarkar et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Prediction of gas/particle partitioning coefficients of semi volatile organic compounds via QSPR methods: PC-ANN and PLS analysis

(2012) O. Deeb et al.   Journal of the Iranian Chemical Society