INTRODUCTION: Drug-metabolizing enzymes (DMEs) and transporters (DTs) play integral roles in drug metabolism and drug-drug interactions (DDIs) which directly impact drug efficacy and safety. It is well-established that inhibition of DMEs and DTs ofte...
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...
The accurate categorization of compounds within the anatomical therapeutic chemical (ATC) system is fundamental for drug development and fundamental research. Although this area has garnered significant research focus for over a decade, the majority ...
Identifying interactions between drugs and targets is crucial for drug discovery and development. Nevertheless, the determination of drug-target binding affinities (DTAs) through traditional experimental methods is a time-consuming process. Conventio...
Drug Delivery Systems (DDS) have been developed to address the challenges associated with traditional drug delivery methods. These DDS aim to improve drug administration, enhance patient compliance, reduce side effects, and optimize target therapy. T...
Methods in molecular biology (Clifton, N.J.)
Jan 1, 2025
Machine learning (ML) has increasingly been applied to predict properties of drugs. Particularly, metabolism can be predicted with ML methods, which can be exploited during drug discovery and development. The prediction of metabolism is a crucial bot...
IEEE journal of biomedical and health informatics
Dec 1, 2024
Identifying drug-target interactions (DTI) is crucial in drug discovery and repurposing, and in silico techniques for DTI predictions are becoming increasingly important for reducing time and cost. Most interaction-based DTI models rely on the guilt-...
MOTIVATION: Effective molecular representation is critical in drug development. The complex nature of molecules demands comprehensive multi-view representations, considering 1D, 2D, and 3D aspects, to capture diverse perspectives. Obtaining represent...
The process of developing new drugs is widely acknowledged as being time-intensive and requiring substantial financial investment. Despite ongoing efforts to reduce time and expenses in drug development, ensuring medication safety remains an urgent p...
Metabolic processes can transform a drug into metabolites with different properties that may affect its efficacy and safety. Therefore, investigation of the metabolic fate of a drug candidate is of great significance for drug discovery. Computational...
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