AIMC Topic: Pharmacokinetics

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Machine learning framework to predict pharmacokinetic profile of small molecule drugs based on chemical structure.

Clinical and translational science
Accurate prediction of a new compound's pharmacokinetic (PK) profile is pivotal for the success of drug discovery programs. An initial assessment of PK in preclinical species and humans is typically performed through allometric scaling and mathematic...

Improving the accuracy and convergence of drug permeation simulations via machine-learned collective variables.

The Journal of chemical physics
Understanding the permeation of biomolecules through cellular membranes is critical for many biotechnological applications, including targeted drug delivery, pathogen detection, and the development of new antibiotics. To this end, computer simulation...

Predicting drug-disease associations through layer attention graph convolutional network.

Briefings in bioinformatics
BACKGROUND: Determining drug-disease associations is an integral part in the process of drug development. However, the identification of drug-disease associations through wet experiments is costly and inefficient. Hence, the development of efficient ...

Opportunities and challenges using artificial intelligence in ADME/Tox.

Nature materials
A recent conference organized a panel of scientists representing small and big pharma companies, who work at the interface of machine learning (ML) and absorption, distribution, metabolism, excretion, and toxicology (ADME/Tox). With the recent rebirt...

SuperDRUG2: a one stop resource for approved/marketed drugs.

Nucleic acids research
Regular monitoring of drug regulatory agency web sites and similar resources for information on new drug approvals and changes to legal status of marketed drugs is impractical. It requires navigation through several resources to find complete informa...

Challenges and Opportunities for Increasing the Knowledge Base Related to Drug Biotransformation and Pharmacokinetics during Growth and Development.

Drug metabolism and disposition: the biological fate of chemicals
It is generally acknowledged that there is a need and role for informative pharmacokinetic models to improve predictions and simulation as well as individualization of drug therapy in pediatric populations of different ages and developmental stages. ...