Modelling enzyme inhibition toxicity of ionic liquid from molecular structure via convolutional neural network model

An accurate and interpretable deep learning model for environmental properties prediction using hybrid molecular representations

(2022) Jun Zhang et al.   AICHE JOURNAL

Neural recommender system for the activity coefficient prediction and UNIFAC model extension of ionic liquid‐solute systems

(2021) Guzhong Chen et al.   AICHE JOURNAL

Isolation of Four Major Compounds of γ-Oryzanol from Rice Bran Oil by Ionic Liquids Modified High-Speed Countercurrent Chromatography and Antimicrobial Activity and Neuroprotective Effect of Cycloartenyl Ferulate In Vitro

(2021) Cong Liu et al.   CHROMATOGRAPHIA

A convolutional neural network to identify motor units from high-density surface electromyography signals in real time

(2021) Yue Wen et al.   Journal of Neural Engineering

A systematic modeling methodology of deep neural network‐based structure‐property relationship for rapid and reliable prediction on flashpoints

(2021) Huaqiang Wen et al.   AICHE JOURNAL

Ionic liquid functionalized non-releasing antibacterial hydrogel dressing coupled with electrical stimulation for the promotion of diabetic wound healing

(2021) Pan Liu et al.   CHEMICAL ENGINEERING JOURNAL

Novel Computational Approach by Combining Machine Learning with Molecular Thermodynamics for Predicting Drug Solubility in Solvents

(2021) Kai Ge et al.   INDUSTRIAL & ENGINEERING CHEMISTRY RESEARCH

Comparisons of Molecular Structure Generation Methods Based on Fragment Assemblies and Genetic Graphs

(2021) Philippe Gantzer et al.   Journal of Chemical Information and Modeling

Transformer-convolutional neural network for surface charge density profile prediction: Enabling high-throughput solvent screening with COSMO-SAC

(2021) Guzhong Chen et al.   CHEMICAL ENGINEERING SCIENCE

Toxic effect of three imidazole ionic liquids on two terrestrial plants

(2020) Lin Ma et al.   Open Life Sciences

Machine Learning for Ionic Liquid Toxicity Prediction

(2020) Zihao Wang et al.   Processes

Liquid-liquid equilibrium measurements and interaction explorations for separation of azeotrope n-butyl acetate and n-butanol using three ionic liquids

(2020) Dan Wang et al.   JOURNAL OF CHEMICAL THERMODYNAMICS

An Architecture of Deep Learning in QSPR Modeling for the Prediction of Critical Properties Using Molecular Signatures

(2019) Yang Su et al.   AICHE JOURNAL

Machine Learning Models Combined with Virtual Screening and Molecular Docking to Predict Human Topoisomerase I Inhibitors

(2019) Bingke Li et al.   MOLECULES

Applying MLP-ANN as a novel and accurate method to estimate gas density

(2019) Milad Sedaghat et al.   PETROLEUM SCIENCE AND TECHNOLOGY

Prediction carbon dioxide solubility in ionic liquids based on deep learning

(2019) Tong Deng et al.   MOLECULAR PHYSICS

Application of general toxic effects of ionic liquids to predict toxicities of ionic liquids to Spodoptera frugiperda 9, Eisenia fetida, Caenorhabditis elegans, and Danio rerio

(2019) Chul-Woong Cho et al.   ENVIRONMENTAL POLLUTION

Optimization of black-box problems using Smolyak grids and polynomial approximations

(2018) Chris A. Kieslich et al.   JOURNAL OF GLOBAL OPTIMIZATION

Facile one-pot synthesis of spirooxindole-pyrrolidine derivatives and their antimicrobial and acetylcholinesterase inhibitory activities

(2018) Ying Huang et al.   NEW JOURNAL OF CHEMISTRY

Modeling adsorption of organic pollutants onto single-walled carbon nanotubes with theoretical molecular descriptors using MLR and SVM algorithms

(2018) Ya Wang et al.   CHEMOSPHERE

PubChem 2019 update: improved access to chemical data

(2018) Sunghwan Kim et al.   NUCLEIC ACIDS RESEARCH

How the structure of ionic liquid affects its toxicity to Vibrio fischeri ?

(2016) Monika Grzonkowska et al.   CHEMOSPHERE

Ionic liquid gel materials: applications in green and sustainable chemistry

(2016) Patricia C. Marr et al.   GREEN CHEMISTRY

Evolving machine learning models to predict hydrogen sulfide solubility in the presence of various ionic liquids

(2016) Hamid Reza Amedi et al.   JOURNAL OF MOLECULAR LIQUIDS

Decomposition Techniques for Multilayer Perceptron Training

(2016) Luigi Grippo et al.   IEEE Transactions on Neural Networks and Learning Systems

The application of in silico drug-likeness predictions in pharmaceutical research

(2015) Sheng Tian et al.   ADVANCED DRUG DELIVERY REVIEWS

Prediction of the Fate of Organic Compounds in the Environment From Their Molecular Properties: A Review

(2014) Laure Mamy et al.   CRITICAL REVIEWS IN ENVIRONMENTAL SCIENCE AND TECHNOLOGY

Towards designing environmentally safe ionic liquids: the influence of the cation structure

(2014) Anita Sosnowska et al.   GREEN CHEMISTRY

Toxicity of ionic liquids: Database and prediction via quantitative structure–activity relationship method

(2014) Yongsheng Zhao et al.   JOURNAL OF HAZARDOUS MATERIALS

Prediction of CO2 loading capacity of chemical absorbents using a multi-layer perceptron neural network

(2013) D. Bastani et al.   FLUID PHASE EQUILIBRIA

Evaluation of Toxicity and Biodegradability of Cholinium Amino Acids Ionic Liquids

(2013) Xue-Dan Hou et al.   PLoS One

Comparative study to predict toxic modes of action of phenols from molecular structures

(2013) Y. Brito-Sánchez et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Predicting Toxicity of Ionic Liquids in Acetylcholinesterase Enzyme by the Quantitative Structure–Activity Relationship Method Using Topological Indexes

(2012) Fangyou Yan et al.   JOURNAL OF CHEMICAL AND ENGINEERING DATA

The Predictive QSAR Model for hERG Inhibitors Using Bayesian and Random Forest Classification Method

(2011) Jun-Hyoung Kim et al.   BULLETIN OF THE KOREAN CHEMICAL SOCIETY

Designing Imidazole-Based Ionic Liquids and Ionic Liquid Monomers for Emerging Technologies

(2009) Matthew D. Green et al.   Polymer Reviews

Estimation of toxicity of ionic liquids in Leukemia Rat Cell Line and Acetylcholinesterase enzyme by principal component analysis, neural networks and multiple lineal regressions

(2008) José S. Torrecilla et al.   JOURNAL OF HAZARDOUS MATERIALS