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...
Journal of chemical information and modeling
39289178
TBK1, or TANK-binding kinase 1, is an enzyme that functions as a serine/threonine protein kinase. It plays a crucial role in various cellular processes, including the innate immune response to viruses, cell proliferation, apoptosis, autophagy, and an...
In this study, we utilized an innovative quantitative read-across (RA) structure-activity relationship (q-RASAR) approach to predict the bioconcentration factor (BCF) values of a diverse range of organic compounds, based on a dataset of 575 compounds...
Environmental science and pollution research international
39240431
The widespread prevalence of polychlorinated biphenyls (PCBs) in the environment has raised major concerns due to the associated risks to human health, wildlife, and ecological systems. Here, we investigated the degradation kinetics, Bayesian network...
This article aims to provide a comprehensive critical, yet readable, review of general interest to the chemistry community on molecular similarity as applied to chemical informatics and predictive modeling with a special focus on read-across (RA) and...
IN BRIEF: Clinical drug trials often do not include pregnant people due to health risks; therefore, many medications have an unknown effect on the developing fetus. Machine learning QSAR models have been used successfully to predict the fetal risk of...
Methods in molecular biology (Clifton, N.J.)
39312163
In the rapidly evolving landscape of artificial intelligence (AI) and machine learning (ML), understanding and correctly applying the concept of the applicability domain (AD) has emerged as an essential part. This chapter begins with an introduction ...
Methods in molecular biology (Clifton, N.J.)
39312162
The recent advancements in machine learning and the new availability of large chemical datasets made the development of tools and protocols for computational chemistry a topic of high interest. In this chapter a standard procedure to develop Quantita...
Toxicological sciences : an official journal of the Society of Toxicology
39302735
Plasma half-life is a crucial pharmacokinetic parameter for estimating extralabel withdrawal intervals of drugs to ensure the safety of food products derived from animals. This study focuses on developing a quantitative structure-activity relationshi...