SAR and QSAR in environmental research
Nov 8, 2024
BACE1 has been regarded as an essential drug design target for treating Alzheimer's disease (AD). Multiple independent Gaussian accelerated molecular dynamics simulations (GaMD), deep learning (DL), and molecular mechanics general Born surface area (...
International journal of biological macromolecules
Nov 7, 2024
The human interleukin-1 receptor I (IL-1R1) is a cytokine receptor recognized by interleukin 1β (IL-1β), among other cytokines. Over activation of IL-1R1 has been implicated in various inflammatory conditions. This research aims to identify small-mol...
With the rapid increase in the number of commercial chemicals, testing methods regarding on median lethal dose (LD) relying animal experiments face challenges such as high costs and ethical concerns. Classical quantitative structure-activity relation...
Journal of molecular graphics & modelling
Oct 23, 2024
A robust Quantitative Structure-Property Relationship (QSPR) model was presented to predict the surface tension property of psychoanaleptic (psychostimulant and antidepressant) drugs. A dataset of 112 molecules was utilized, and three feature selecti...
The prediction of cytochrome P450 inhibition by a computational (quantitative) structure-activity relationship approach using chemical structure information and machine learning would be useful for toxicity research as a simple and rapid tool. Howev...
This paper reviews the application of machine learning to the inhibition of corrosion by organic molecules. The methodologies considered include quantitative structure-property relationships (QSPR) and related data-driven approaches. The characterist...
Selective inhibitors of sirtuin-2 (SIRT2) are increasingly recognized as potential therapeutics for cancer and neurodegenerative diseases. Derivatives of 5-((3-amidobenzyl)oxy)nicotinamides have been identified as some of the most potent and selectiv...
SAR and QSAR in environmental research
Oct 9, 2024
Cathepsin K (CatK), a lysosomal cysteine protease, contributes to skeletal abnormalities, heart diseases, lung inflammation, and central nervous system and immune disorders. Currently, CatK inhibitors are associated with severe adverse effects, there...
Drug-induced Torsade de Pointes (TdP), a life-threatening polymorphic ventricular tachyarrhythmia, emerges due to the cardiotoxic effects of pharmaceuticals. The need for precise mechanisms and clinical biomarkers to detect this adverse effect presen...
Reproductive toxicity is one of the important issues in chemical safety. Traditional laboratory testing methods are costly and time-consuming with raised ethical issues. Only a few in silico models have been reported to predict human reproductive tox...
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