Large-scale drug discovery and repurposing is challenging. Identifying the mechanism of action (MOA) is crucial, yet current approaches are costly and low-throughput. Here we present an approach for MOA identification by profiling changes in mitochon...
Xenobiotica; the fate of foreign compounds in biological systems
Aug 21, 2024
A drug's pharmacokinetic (PK) profile will determine its dose and the frequency of administration as well as the likelihood of observing any adverse drug reactions.It is important to understand these PK properties as early as possible in the drug dis...
Journal of chemical information and modeling
Aug 13, 2024
Drug-Target Interaction (DTI) prediction facilitates acceleration of drug discovery and promotes drug repositioning. Most existing deep learning-based DTI prediction methods can better extract discriminative features for drugs and proteins, but they ...
We present a novel computational approach for predicting human pharmacokinetics (PK) that addresses the challenges of early stage drug design. Our study introduces and describes a large-scale data set of 11 clinical PK end points, encompassing over 2...
IEEE/ACM transactions on computational biology and bioinformatics
Aug 8, 2024
Drug target interaction prediction is a crucial stage in drug discovery. However, brute-force search over a compound database is financially infeasible. We have witnessed the increasing measured drug-target interactions records in recent years, and t...
The interaction between microbes and drugs encompasses the sourcing of pharmaceutical compounds, microbial drug degradation, the development of , and the impact of on host drug metabolism and immune modulation. These interactions significantly impac...
Deep generative models (GMs) have transformed the exploration of drug-like chemical space (CS) by generating novel molecules through complex, nontransparent processes, bypassing direct structural similarity. This review examines five key architecture...
The moisture content of pharmaceutical powders can significantly impact the physical and chemical properties of drug formulations, solubility, flowability, and stability. However, current technologies for measuring moisture content in pharmaceutical ...
INTRODUCTION: 3D Printing (3DP) is an innovative fabrication technology that has gained enormous popularity through its paradigm shifts in manufacturing in several disciplines, including healthcare. In this past decade, we have witnessed the impact o...