Toxicity prediction is a critical step in the drug discovery process that helps identify and
prioritize compounds with the greatest potential for safe and effective use in humans, while …

Introduction We are in an era of bioinformatics and cheminformatics where we can predict
data in the fields of medicine, the environment, engineering and public health. Approaches …

Human ether-a-go-go-related gene (hERG) channel blockade by small molecules is a big
concern during drug development in the pharmaceutical industry. Failure or inhibition of …

Graph neural networks (GNNs) have been widely used in molecular property prediction, but
explaining their black-box predictions is still a challenge. Most existing explanation methods …

Fragment-based drug (or lead) discovery (FBDD or FBLD) has developed in the last two
decades to become a successful key technology in the pharmaceutical industry for early …

Early prediction of cardiotoxicity is critical for drug development. Current animal models
raise ethical and translational questions, and have limited accuracy in clinical risk prediction …

This review presents the main aspects related to pharmacokinetic properties, which are
essential for the efficacy and safety of drugs. This topic is very important because the …

This paper is an overview of the most significant and impactful interpretation approaches of
quantitative structure–activity relationship (QSAR) models, their development, and …

Background The efficiency of drug development defined as a number of successfully
launched new pharmaceuticals normalized by financial investments has significantly …

The human ether-à-go-go-related gene (hERG) K+ channel plays an important role in
cardiac action potentials. The inhibition of the hERG channel may lead to long QT syndrome …