The development of computer-aided detection (CAD) using artificial intelligence (AI) and machine learning (ML) is rapidly evolving. Submission of AI/ML-based CAD devices for regulatory approval requires information about clinical trial design and per...
BACKGROUND: Making clear what kinds of metabolic pathways a drug compound involves in can help researchers understand how the drug is absorbed, distributed, metabolized, and excreted. The characteristics of a compound such as structure, composition a...
While high lipophilicity tends to improve potency, its effects on pharmacokinetics (PK) are complex and often unfavorable. To predict clinical PK in early drug discovery, we built human physiologically based PK (PBPK) models integrating either (i) ma...
BMC medical informatics and decision making
Sep 13, 2022
BACKGROUND: The goal of the study is to assess the downstream effects of who requests personal information from individuals for artificial intelligence-(AI) based healthcare research purposes-be it a pharmaceutical company (as an example of a for-pro...
Exponential growth of health-related data collected by digital tools is a reality within pharmaceutical and medical device research and development. Data generated through digital tools may be categorized as relevant to efficacy and/or safety. The en...
Drug-drug interaction (DDI) prediction has received considerable attention from industry and academia. Most existing methods predict DDIs from drug attributes or relationships with neighbors, which does not guarantee that informative drug embeddings ...
Journal of chemical information and modeling
Aug 22, 2022
Pharmacokinetic research plays an important role in the development of new drugs. Accurate predictions of human pharmacokinetic parameters are essential for the success of clinical trials. Clearance (CL) and volume of distribution (Vd) are important ...
Molecular self-diffusion coefficients underlie various kinetic properties of the liquids involved in chemistry, physics, and pharmaceutics. In this study, 547 self-diffusion coefficients are calculated based on all-atom molecular dynamics (MD) simula...
BACKGROUND: The US Food and Drug Administration (FDA) collects and retains several data sets on post-market drugs and associated adverse events (AEs). The FDA Adverse Event Reporting System (FAERS) contains millions of AE reports submitted by the pub...
BACKGROUND: Transdermal delivery is very important in pharmaceutics. However, the barrier function of the stratum corneum hinders drugs absorption. How to improve transdermal delivery efficiency is a hot topic. The key advantages of physical technolo...