Drug discovery processes require drug-target interaction (DTI) prediction by virtual screenings with high accuracy. Compared with traditional methods, the deep learning method requires less time and domain expertise, while achieving higher accuracy. ...
Errors in medication self-administration (MSA) lead to poor treatment adherence, increased hospitalizations and higher healthcare costs. These errors are particularly common when medication delivery involves devices such as inhalers or insulin pens. ...
British journal of clinical pharmacology
Mar 17, 2021
The explosive growth in medical devices, imaging and diagnostics, computing, and communication and information technologies in drug development and healthcare has created an ever-expanding data landscape that the pharmacometrics (PMX) research commun...
Drug-induced liver injury (DILI) presentation varies biochemically and histologically. Certain drugs present quite consistent injury patterns, i.e., DILI signatures. In contrast, others are manifested as broader types of liver injury. The variety of ...
International journal of environmental research and public health
Mar 5, 2021
While the clinical approval process is able to filter out medications whose utility does not offset their adverse drug reaction profile in humans, it is not well suited to characterizing lower frequency issues and idiosyncratic multi-drug interaction...
Biases in data used to train machine learning (ML) models can inflate their prediction performance and confound our understanding of how and what they learn. Although biases are common in biological data, systematic auditing of ML models to identify ...
International journal of molecular sciences
Feb 7, 2021
. De novo drug design is a computational approach that generates novel molecular structures from atomic building blocks with no a priori relationships. Conventional methods include structure-based and ligand-based design, which depend on the properti...
International journal of pharmaceutics
Feb 2, 2021
Drug development is time-consuming and inherently possesses a high failure rate. Pharmaceutical formulation development is the bridge that links a new chemical entity (NCE) to pre-clinical and clinical trials, and has a high impact on the efficacy an...
Journal of chemical information and modeling
Jan 29, 2021
Colorectal cancer is considered one of the leading causes of death that is linked with the Kirsten Rat Sarcoma () harboring codons 13 and 61 mutations. The objective for this study is to search for clinically important codon 61 mutations and analyze ...
Selecting a model in predictive toxicology often involves a trade-off between prediction performance and explainability: should we sacrifice the model performance to gain explainability or vice versa. Here we present a comprehensive study to assess a...