Comprehensive Interrogation on Acetylcholinesterase Inhibition by Ionic Liquids Using Machine Learning and Molecular Modeling

Construction of a web-based nanomaterial database by big data curation and modeling friendly nanostructure annotations

(2020) Xiliang Yan et al.   Nature Communications

QSAR modeling of SARS‐CoV Mpro inhibitors identifies Sufugolix, Cenicriviroc, Proglumetacin and other drugs as candidates for repurposing against SARS‐CoV‐2

(2020) Vinicius Alves et al.   Molecular Informatics

Assessing the ecotoxicity of ionic liquids on Vibrio fischeri using electrostatic potential descriptors

(2020) Xuejing Kang et al.   JOURNAL OF HAZARDOUS MATERIALS

Binding of Per- and Polyfluoroalkyl Substances to the Human Pregnane X Receptor

(2020) Thanh T. Lai et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Metformin-Induced Epigenetic Toxicity in Zebrafish: Experimental and Molecular Dynamics Simulation Studies

(2020) Wenting Lin et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Predicting the Toxicity of Ionic Liquids toward Acetylcholinesterase Enzymes Using Novel QSAR Models

(2019) Peng Zhu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Ionic Liquids: New Emerging Pollutants, Similarities with Perfluorinated Alkyl Substances (PFASs)

(2019) Agneta Oskarsson et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Deep learning enables rapid identification of potent DDR1 kinase inhibitors

(2019) Alex Zhavoronkov et al.   NATURE BIOTECHNOLOGY

A simple method for assessing chemical toxicity of ionic liquids on Vibrio fischeri through the structure of cations with specific anions

(2019) Mohammad Jafari et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Analysis of the Human Protein Atlas Image Classification competition

(2019) Wei Ouyang et al.   NATURE METHODS

Using machine learning and quantum chemistry descriptors to predict the toxicity of ionic liquids

(2018) Lingdi Cao et al.   JOURNAL OF HAZARDOUS MATERIALS

Identification of a xenobiotic as a potential environmental trigger in primary biliary cholangitis

(2018) Philip M. Probert et al.   JOURNAL OF HEPATOLOGY

Ionic liquids as an efficient medium for the mechanochemical synthesis of α-AlH3 nano-composites

(2018) C. W. Duan et al.   Journal of Materials Chemistry A

Planning chemical syntheses with deep neural networks and symbolic AI

(2018) Marwin H. S. Segler et al.   NATURE

Reaction of Spring Barley and Common Radish on the Introduction of Ionic Liquids Containing Asymmetric Cations to the Soil

(2017) B. Pawłowska et al.   JOURNAL OF AGRICULTURAL AND FOOD CHEMISTRY

Avoid the PCB mistakes: A more sustainable future for ionic liquids

(2017) Gregory Chatel et al.   JOURNAL OF HAZARDOUS MATERIALS

LigParGen web server: an automatic OPLS-AA parameter generator for organic ligands

(2017) Leela S. Dodda et al.   NUCLEIC ACIDS RESEARCH

Correlating toxicological effects of ionic liquids on Daphnia magna with in silico calculated linear free energy relationship descriptors

(2016) Chul-Woong Cho et al.   CHEMOSPHERE

Interpretation of toxicological activity of ionic liquids to acetylcholinesterase inhibition via in silico modelling

(2016) Chul-Woong Cho et al.   CHEMOSPHERE

Effect of Ionic Liquids on Zebrafish (Danio rerio) Viability, Behavior, and Histology; Correlation between Toxicity and Ionic Liquid Aggregation

(2016) Suvi-Katriina Ruokonen et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Modulation of Carbon Nanotubes' Perturbation to the Metabolic Activity of CYP3A4 in the Liver

(2015) Yi Zhang et al.   ADVANCED FUNCTIONAL MATERIALS

Impact of Amphiphilic Biomass-Dissolving Ionic Liquids on Biological Cells and Liposomes

(2015) Suvi-Katriina Mikkola et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Environmental Application, Fate, Effects, and Concerns of Ionic Liquids: A Review

(2015) Meseret Amde et al.   ENVIRONMENTAL SCIENCE & TECHNOLOGY

Effect of imidazolium-based ionic liquids on bacterial growth inhibition investigated via experimental and QSAR modelling studies

(2015) Ouahid Ben Ghanem et al.   JOURNAL OF HAZARDOUS MATERIALS

Predicting acetyl cholinesterase enzyme inhibition potential of ionic liquids using machine learning approaches: An aid to green chemicals designing

(2015) Nikita Basant et al.   JOURNAL OF MOLECULAR LIQUIDS

A structure–activity relationship study of the toxicity of ionic liquids using an adapted Ferreira–Kiralj hydrophobicity parameter

(2015) Eduardo Borges de Melo   PHYSICAL CHEMISTRY CHEMICAL PHYSICS

g_mmpbsa—A GROMACS Tool for High-Throughput MM-PBSA Calculations

(2014) Rashmi Kumari et al.   Journal of Chemical Information and Modeling

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

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

Predictive modeling studies for the ecotoxicity of ionic liquids towards the green algae Scenedesmus vacuolatus

(2013) Rudra Narayan Das et al.   CHEMOSPHERE

Chemoinformatics Profiling of Ionic Liquids—Automatic and Chemically Interpretable Cytotoxicity Profiling, Virtual Screening, and Cytotoxicophore Identification

(2013) Maykel Cruz-Monteagudo et al.   TOXICOLOGICAL SCIENCES

Imidazolium and Pyridinium Ionic Liquids from Mandelic Acid Derivatives: Synthesis and Bacteria and Algae Toxicity Evaluation

(2013) Sónia P. M. Ventura et al.   ACS Sustainable Chemistry & Engineering

Toxicity of ionic liquids on the growth, reproductive ability, and ATPase activity of earthworm

(2010) Yan-Rui Luo et al.   ECOTOXICOLOGY AND ENVIRONMENTAL SAFETY

Ionic Liquids in Chemical Engineering

(2010) Sebastian Werner et al.   Annual Review of Chemical and Biomolecular Engineering

Exploring fungal activity in the presence of ionic liquids

(2009) M. Petkovic et al.   GREEN CHEMISTRY

Environmental fate and toxicity of ionic liquids: A review

(2009) Thi Phuong Thuy Pham et al.   WATER RESEARCH

Medicinal Chemistry and the Molecular Operating Environment (MOE): Application of QSAR and Molecular Docking to Drug Discovery

(2008) Santiago Vilar et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

What are artificial neural networks?

(2008) Anders Krogh   NATURE BIOTECHNOLOGY