Physics-inspired structural representations for molecules and materials
The first step in the construction of a regression model or a data-driven analysis, aiming to
predict or elucidate the relationship between the atomic-scale structure of matter and its …
predict or elucidate the relationship between the atomic-scale structure of matter and its …
Where is nano today and where is it headed? A review of nanomedicine and the dilemma of nanotoxicology
C Domingues, A Santos, C Alvarez-Lorenzo… - ACS …, 2022 - ACS Publications
Worldwide nanotechnology development and application have fueled many scientific
advances, but technophilic expectations and technophobic demands must be …
advances, but technophilic expectations and technophobic demands must be …
Converting nanotoxicity data to information using artificial intelligence and simulation
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 …
However, data is not equal to information. The question is how to extract critical information …
A review on the recent applications of deep learning in predictive drug toxicological studies
Drug toxicity prediction is an important step in ensuring patient safety during drug design
studies. While traditional preclinical studies have historically relied on animal models to …
studies. While traditional preclinical studies have historically relied on animal models to …
[HTML][HTML] NanoSolveIT Project: Driving nanoinformatics research to develop innovative and integrated tools for in silico nanosafety assessment
Nanotechnology has enabled the discovery of a multitude of novel materials exhibiting
unique physicochemical (PChem) properties compared to their bulk analogues. These …
unique physicochemical (PChem) properties compared to their bulk analogues. These …
Computational aspects of two important biochemical networks with respect to some novel molecular descriptors
Quantitative structure-activity relationship (QSAR) represents quantitative correlation of
biological structural features (called as topological indices) and pharmacological activity as …
biological structural features (called as topological indices) and pharmacological activity as …
Nanotoxicology data for in silico tools: a literature review
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 …
necessary for the risk assessment, considering cost and time efficiency, to identify, assess …
QSAR, homology modeling, and docking simulation on SARS-CoV-2 and pseudomonas aeruginosa inhibitors, ADMET, and molecular dynamic simulations to find a …
Background In seek of potent and non-toxic iminoguanidine derivatives formerly assessed
as active Pseudomonas aeruginosa inhibitors, a combined mathematical approach of …
as active Pseudomonas aeruginosa inhibitors, a combined mathematical approach of …
Nano-(Q) SAR for cytotoxicity prediction of engineered nanomaterials
AA Buglak, AV Zherdev, BB Dzantiev - Molecules, 2019 - mdpi.com
Although nanotechnology is a new and rapidly growing area of science, the impact of
nanomaterials on living organisms is unknown in many aspects. In this regard, it is extremely …
nanomaterials on living organisms is unknown in many aspects. In this regard, it is extremely …
NanoEHS beyond toxicity–focusing on biocorona
The first phase of studies on environmental health and safety of nanomaterials (nanoEHS)
has been mainly focused on evidence-based investigations that probe the impact of …
has been mainly focused on evidence-based investigations that probe the impact of …