A review on applications of computational methods in drug screening and design

X Lin, X Li, X Lin - Molecules, 2020 - mdpi.com
Drug development is one of the most significant processes in the pharmaceutical industry.
Various computational methods have dramatically reduced the time and cost of drug …

Converting nanotoxicity data to information using artificial intelligence and simulation

X Yan, T Yue, DA Winkler, Y Yin, H Zhu… - Chemical …, 2023 - ACS Publications
Decades of nanotoxicology research have generated extensive and diverse data sets.
However, data is not equal to information. The question is how to extract critical information …

Interaction of nanoparticles with biological macromolecules: A review of molecular docking studies

AS Abdelsattar, A Dawoud, MA Helal - Nanotoxicology, 2021 - Taylor & Francis
The high frequency of using engineered nanoparticles in various medical applications
entails a deep understanding of their interaction with biological macromolecules. Molecular …

Practices and trends of machine learning application in nanotoxicology

I Furxhi, F Murphy, M Mullins, A Arvanitis, CA Poland - Nanomaterials, 2020 - mdpi.com
Machine Learning (ML) techniques have been applied in the field of nanotoxicology with
very encouraging results. Adverse effects of nanoforms are affected by multiple features …

Evaluating metal oxide nanoparticle (MeOx NP) toxicity with different types of nano descriptors mainly focusing on simple periodic table-based descriptors: a mini …

J Roy, K Roy - Environmental Science: Nano, 2023 - pubs.rsc.org
Given the rapid growth of nanotechnology, it is essential to know the hazardous effects of
metal oxide nanoparticles (MeOx NPs) posed to the living organisms within the ecosystem …

[HTML][HTML] Multifunctional nanostructures: Intelligent design to overcome biological barriers

M Azizi, R Jahanban-Esfahlan, H Samadian… - Materials Today Bio, 2023 - Elsevier
Over the past three decades, nanoscience has offered a unique solution for reducing the
systemic toxicity of chemotherapy drugs and for increasing drug therapeutic efficiency …

Using artificial intelligence methods to speed up drug discovery

Ó Álvarez-Machancoses… - Expert opinion on drug …, 2019 - Taylor & Francis
Introduction: Drug discovery is the process through which potential new compounds are
identified by means of biology, chemistry, and pharmacology. Due to the high complexity of …

Nanotoxicology data for in silico tools: a literature review

I Furxhi, F Murphy, M Mullins, A Arvanitis… - Nanotoxicology, 2020 - Taylor & Francis
The exercise of non-testing approaches in nanoparticles (NPs) hazard assessment is
necessary for the risk assessment, considering cost and time efficiency, to identify, assess …

Nanomaterials: Quasi-SMILES as a flexible basis for regulation and environmental risk assessment

AP Toropova, AA Toropov - Science of the Total Environment, 2022 - Elsevier
Basic principles and problems of the systematization of data on nanomaterials are
discussed. The eclectic character of nanomaterials is defined as the key difference between …

A computational framework for interspecies pharmacokinetics, exposure and toxicity assessment of gold nanoparticles

Z Lin, NA Monteiro-Riviere, R Kannan, JE Riviere - Nanomedicine, 2016 - Taylor & Francis
Aim: To develop a comprehensive computational framework to simulate tissue distribution of
gold nanoparticles (AuNP) across several species. Materials & methods: This framework …