[HTML][HTML] Nano-QSAR modeling for predicting the cytotoxicity of metallic and metal oxide nanoparticles: A review
J Li, C Wang, L Yue, F Chen, X Cao, Z Wang - … and Environmental Safety, 2022 - Elsevier
Given the rapid development of nanotechnology, it is crucial to understand the effects of
nanoparticles on living organisms. However, it is laborious to perform toxicological tests on a …
nanoparticles on living organisms. However, it is laborious to perform toxicological tests on a …
Artificial intelligence in molecular de novo design: Integration with experiment
In this mini review, we capture the latest progress of applying artificial intelligence (AI)
techniques based on deep learning architectures to molecular de novo design with a focus …
techniques based on deep learning architectures to molecular de novo design with a focus …
On some novel similarity-based functions used in the ML-based q-RASAR approach for efficient quantitative predictions of selected toxicity end points
A Banerjee, K Roy - Chemical Research in Toxicology, 2023 - ACS Publications
The novel quantitative read-across structure–activity relationship (q-RASAR) approach uses
read-across-derived similarity functions in the quantitative structure–activity relationship …
read-across-derived similarity functions in the quantitative structure–activity relationship …
Parsing structural fragments of thiazolidin-4-one based α-amylase inhibitors: A combined approach employing in vitro colorimetric screening and GA-MLR based …
Abstract α-Amylase (EC. 3.2. 1.1) is a ubiquitous digestive endoamylase. The abrupt rise in
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
blood glucose levels due to the hydrolysis of carbohydrates by α-amylase at a faster rate is …
[HTML][HTML] The anti-SARS-CoV-2 activity of novel 9, 10-dihydrophenanthrene derivatives: an insight into molecular docking, ADMET analysis, and molecular dynamics …
Originating in Wuhan, the COVID-19 pandemic wave has had a profound impact on the
global healthcare system. In this study, we used a 2D QSAR technique, ADMET analysis …
global healthcare system. In this study, we used a 2D QSAR technique, ADMET analysis …
Monte Carlo based QSGFEAR: prediction of Gibb's free energy of activation at different temperatures using SMILES based descriptors
In the present manuscript, we have endeavored to construct quantitative structure Gibb's free
energy of activation relationship (QSGFEAR) models having general applicability and …
energy of activation relationship (QSGFEAR) models having general applicability and …
[HTML][HTML] How the Structure of Per-and Polyfluoroalkyl Substances (PFAS) Influences Their Binding Potency to the Peroxisome Proliferator-Activated and Thyroid …
D Kowalska, A Sosnowska, N Bulawska, M Stępnik… - Molecules, 2023 - mdpi.com
In this study, we investigated PFAS (per-and polyfluoroalkyl substances) binding potencies
to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) …
to nuclear hormone receptors (NHRs): peroxisome proliferator-activated receptors (PPARs) …
Identifications of good and bad structural fragments of hydrazone/2, 5-disubstituted-1, 3, 4-oxadiazole hybrids with correlation intensity index and consensus …
The application of QSAR along with other in silico tools like molecular docking, and
molecular dynamics provide a lot of promise for finding new treatments for life-threatening …
molecular dynamics provide a lot of promise for finding new treatments for life-threatening …
[HTML][HTML] The pursuit of accurate predictive models of the bioactivity of small molecules
K Martinez-Mayorga, JG Rosas-Jiménez… - Chemical …, 2024 - pubs.rsc.org
Property prediction is a key interest in chemistry. For several decades there has been a
continued and incremental development of mathematical models to predict properties. As …
continued and incremental development of mathematical models to predict properties. As …
[HTML][HTML] Repurposing FDA approved drugs as possible anti-SARS-CoV-2 medications using ligand-based computational approaches: sum of ranking difference …
The worldwide burden of coronavirus disease 2019 (COVID-19) is still unremittingly
prevailing, with more than 440 million infections and over 5.9 million deaths documented so …
prevailing, with more than 440 million infections and over 5.9 million deaths documented so …