Journal of computational biology : a journal of computational molecular cell biology
Sep 13, 2023
In the field of drug development and repositioning, the prediction of drug-disease associations is a critical task. A recently proposed method for predicting drug-disease associations based on graph convolution relies heavily on the features of adjac...
Animal testing is required in drug development research and is crucial for assessing the efficacy and safety of medications before they are commercialized. However, the newly furnished Food and Drug Administration Modernization Act 2.0 has given new ...
Drug evaluation has always been an important area of research in the pharmaceutical industry. However, animal welfare protection and other shortcomings of traditional drug development models pose obstacles and challenges to drug evaluation. Organ-on-...
Journal of biomolecular structure & dynamics
Jul 11, 2023
In the ever-evolving field of drug discovery, the integration of Artificial Intelligence (AI) and Machine Learning (ML) with cheminformatics has proven to be a powerful combination. Cheminformatics, which combines the principles of computer science a...
Journal of computer-aided molecular design
Jun 29, 2023
Drug candidates identified by the pharmaceutical industry typically have unique structural characteristics to ensure they interact strongly and specifically with their biological targets. Identifying these characteristics is a key challenge for devel...
Drug repurposing is an active area of research that aims to decrease the cost and time of drug development. Most of those efforts are primarily concerned with the prediction of drug-target interactions. Many evaluation models, from matrix factorizati...
European journal of drug metabolism and pharmacokinetics
Jun 2, 2023
BACKGROUND: The demand for physiologically based pharmacokinetic (PBPK) model is increasing currently. New drug application (NDA) of many compounds is submitted with PBPK models for efficient drug development. Tissue-to-plasma partition coefficient (...
Drug-target interactions (DTI) prediction is a crucial task in drug discovery. Existing computational methods accelerate the drug discovery in this respect. However, most of them suffer from low feature representation ability, significantly affecting...
IEEE/ACM transactions on computational biology and bioinformatics
Apr 3, 2023
Many high-performance DTA deep learning models have been proposed, but they are mostly black-box and thus lack human interpretability. Explainable AI (XAI) can make DTA models more trustworthy, and allows to distill biological knowledge from the mode...
IEEE/ACM transactions on computational biology and bioinformatics
Apr 3, 2023
The identification of drug-target relations (DTRs) is substantial in drug development. A large number of methods treat DTRs as drug-target interactions (DTIs), a binary classification problem. The main drawback of these methods are the lack of reliab...