Drug discovery's success lies in potent inhibition against a target and optimum pharmacokinetic and toxicokinetic properties of drug molecules. Membrane permeability is a crucial factor in determining the absorption, distribution, metabolism, and exc...
Journal of bioinformatics and computational biology
40134345
Drug-target interaction (DTI) prediction is pivotal in drug discovery and repurposing, providing a more efficient alternative to traditional wet-lab experiments by saving time and resources and expediting the identification of potential targets. Curr...
BACKGROUND: Pharmaceutical residual such as antibiotics and disinfectants in aquaculture wastewater have significant potential risks for environment and human health. Surface enhanced Raman spectroscopy (SERS) has been widely used for the detection o...
Journal of chemical information and modeling
40159647
Graph neural networks (GNNs) have achieved remarkable success in drug-target affinity (DTA) analysis, reducing the cost of drug development. Unlike traditional one-dimensional (1D) sequence-based methods, GNNs leverage graph structures to capture ric...
Drug-target affinity (DTA) prediction is a critical aspect of drug discovery. The meaningful representation of drugs and targets is crucial for accurate prediction. Using 1D string-based representations for drugs and targets is a common approach that...
Accurate prediction of new compounds' pharmacokinetic (PK) profile in humans is crucial for drug discovery. Traditional methods, including allometric scaling and mechanistic modeling, rely on parameters from or testing, which are labor-intensive an...
MOTIVATION: Identifying drug-target interactions (DTIs) is a crucial step in drug repurposing and drug discovery. The significant increase in demand and the expensive nature for experimentally identifying DTIs necessitate computational tools for auto...
Journal of pharmacokinetics and pharmacodynamics
40240653
The human milk/plasma (M/P) drug concentration ratio is crucial in pharmacology, especially for breastfeeding mothers undergoing treatment. It determines the extent to which drugs ingested by the mother pass into breast milk, potentially affecting th...
Journal of chemical information and modeling
40178174
This study investigates the application of a deep learning (DL) model, specifically a message-passing neural network (MPNN) implemented through Chemprop, to predict the persistence, bioaccumulation, and toxicity (PBT) characteristics of compounds, wi...
Over the past 60 years, drug-induced liver injury (DILI) has played a key role in the withdrawal of marketed drugs due to safety concerns. Early prediction of DILI is crucial for developing safer pharmaceuticals, yet current and testing methods are...