Prediction reliability of QSAR models: an overview of various validation tools
The reliability of any quantitative structure–activity relationship (QSAR) model depends on
multiple aspects such as the accuracy of the input dataset, selection of significant …
multiple aspects such as the accuracy of the input dataset, selection of significant …
A systematic review and ecological risk assessment for organic ultraviolet filters in aquatic environments
Organic ultraviolet filters (OUVFs) are used in a wide range of manufactured products
including personal care (eg sunscreens) and plastic items. This review summarizes the …
including personal care (eg sunscreens) and plastic items. This review summarizes the …
Development of a simple, interpretable and easily transferable QSAR model for quick screening antiviral databases in search of novel 3C-like protease (3CLpro) …
In the context of recently emerged pandemic of COVID-19, we have performed two-
dimensional quantitative structure-activity relationship (2D-QSAR) modelling using SARS …
dimensional quantitative structure-activity relationship (2D-QSAR) modelling using SARS …
QSAR modeling of chronic rat toxicity of diverse organic chemicals
Chronic toxicity is one of the most important toxicological endpoints related to human health.
Since experimental tests are costly and difficult, in silico methods are crucial to assessing …
Since experimental tests are costly and difficult, in silico methods are crucial to assessing …
Modeling the toxicity of pollutants mixtures for risk assessment: a review
M Sigurnjak Bureš, M Cvetnić, M Miloloža… - Environmental chemistry …, 2021 - Springer
The occurrence of contaminants in natural waters is a potential threat to the environment.
Since contaminants are commonly present as mixtures, numerous interactions may occur …
Since contaminants are commonly present as mixtures, numerous interactions may occur …
In silico modeling for dual inhibition of acetylcholinesterase (AChE) and butyrylcholinesterase (BuChE) enzymes in Alzheimer's disease
In this research, we have implemented two-dimensional quantitative structure-activity
relationship (2D-QSAR) modeling using two different datasets, namely, acetylcholinesterase …
relationship (2D-QSAR) modeling using two different datasets, namely, acetylcholinesterase …
Exploring QSAR models for assessment of acute fish toxicity of environmental transformation products of pesticides (ETPPs)
Environmental transformation products of pesticides (ETPPs) have a great deal of ecological
impact owing to their ability to cause toxicity to the aquatic organisms, which can then be …
impact owing to their ability to cause toxicity to the aquatic organisms, which can then be …
Comprehensive ecotoxicological assessment of pesticides on multiple avian species: Employing quantitative structure-toxicity relationship (QSTR) modeling and read …
The rapid increase in the use of pesticides is driven by the growing demand in the
agricultural sector. However, the widespread application of these pesticides and their …
agricultural sector. However, the widespread application of these pesticides and their …
Are we ready to combat the ecotoxicity of COVID-19 pharmaceuticals? An in silico aquatic risk assessment
To fight COVID-19 with uncountable medications and bioproducts throughout the world has
taken us to another challenge of ecotoxicity. The indiscriminate usage followed by improper …
taken us to another challenge of ecotoxicity. The indiscriminate usage followed by improper …
Consensus QSAR models estimating acute toxicity to aquatic organisms from different trophic levels: algae, Daphnia and fish
F Lunghini, G Marcou, P Azam, MH Enrici… - SAR and QSAR in …, 2020 - Taylor & Francis
We report new consensus models estimating acute toxicity for algae, Daphnia and fish
endpoints. We assembled a large collection of 3680 public unique compounds annotated …
endpoints. We assembled a large collection of 3680 public unique compounds annotated …