[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 …
Strategies of Artificial intelligence tools in the domain of nanomedicine
Nanomedicine is a field of medicine that uses nanotechnology to develop new diagnostic
tools and therapies for a wide range of medical conditions. It encompasses a variety of …
tools and therapies for a wide range of medical conditions. It encompasses a variety of …
On some novel similarity-based functions used in the ML-based q-RASAR approach for efficient quantitative predictions of selected toxicity end points
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 …
QSARtuna: an automated qsar modeling platform for molecular property prediction in drug design
Machine-learning (ML) and deep-learning (DL) approaches to predict the molecular
properties of small molecules are increasingly deployed within the design–make–test …
properties of small molecules are increasingly deployed within the design–make–test …
[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 …
[HTML][HTML] The role and potential of computer-aided drug discovery strategies in the discovery of novel antimicrobials
Antimicrobial resistance (AMR) has become more of a concern in recent decades,
particularly in infections associated with global public health threats. The development of …
particularly in infections associated with global public health threats. The development of …
Unveiling potent inhibitors for schistosomiasis through ligand-based drug design, molecular docking, molecular dynamics simulations and pharmacokinetics …
Schistosomiasis is a neglected tropical disease which imposes a considerable and enduring
impact on affected regions, leading to persistent morbidity, hindering child development …
impact on affected regions, leading to persistent morbidity, hindering child development …
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 …
Synthesis of thiazolidine-2, 4-dione tethered 1, 2, 3-triazoles as α-amylase inhibitors: in vitro approach coupled with QSAR, molecular docking, molecular dynamics …
A new series of thiazolidine-2, 4-dione tethered 1, 2, 3-triazole derivatives were designed,
synthesized and screened for their α-amylase inhibitory potential employing in vitro and in …
synthesized and screened for their α-amylase inhibitory potential employing in vitro and in …
Machine learning driven web-based app platform for the discovery of monoamine oxidase B inhibitors
Monoamine oxidases (MAOs), specifically MAO-A and MAO-B, play important roles in the
breakdown of monoamine neurotransmitters. Therefore, MAO inhibitors are crucial for …
breakdown of monoamine neurotransmitters. Therefore, MAO inhibitors are crucial for …