Expert opinion on drug metabolism & toxicology
Dec 2, 2014
INTRODUCTION: Pharmacokinetics involves the study of absorption, distribution, metabolism, excretion and toxicity of xenobiotics (ADME-Tox). In this sense, the ADME-Tox profile of a bioactive compound can impact its efficacy and safety. Moreover, eff...
Dual-specificity tyrosine-phosphorylation-regulated kinase 1A (DYRK1A) is implicated in several human diseases, including DYRK1A syndrome, cancer, and neurodegenerative disorders such as Alzheimer's disease, making it a relevant therapeutic target. I...
The human epidermal growth factor receptor 2 (HER2) is a critical oncogene implicated in the development of various aggressive cancers, particularly breast cancer. Discovering novel HER2 inhibitors is crucial for expanding therapeutic options for HER...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
Insects rely on olfaction in many aspects of their life, and odorant receptors are key proteins in this process. Whereas a plethora of insect odorant receptor sequences is available, most of them are still orphan or uncompletely characterized, since ...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
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.)
Jan 1, 2025
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
Jan 1, 2025
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...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2024
Artificial intelligence underwent remarkable advancement in the past decade, revolutionizing our way of thinking and unlocking unprecedented opportunities across various fields, including drug development. The emergence of large pretrained models, su...
BACKGROUND: Anthrapyrazoles are a new class of antitumor agents and successors to anthracyclines possessing a broad range of antitumor activity in various model tumors.
Toxicological sciences : an official journal of the Society of Toxicology
May 12, 2023
We present a mechanistic machine-learning quantitative structure-activity relationship (QSAR) model to predict mammalian acute oral toxicity. We trained our model using a rat acute toxicity database compiled by the US National Toxicology Program. We ...