AIMC Topic: Pharmacokinetics

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Generative models for synthetic data generation: application to pharmacokinetic/pharmacodynamic data.

Journal of pharmacokinetics and pharmacodynamics Aug 27, 2024
The generation of synthetic patient data that reflect the statistical properties of real data plays a fundamental role in today's world because of its potential to (i) be enable proprietary data access for statistical and research purposes and (ii) i...
Models, Statistical Humans Pharmacokinetics Neural Networks, Computer Deep Learning
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Perspectives on the use of machine learning for ADME prediction at AstraZeneca.

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...
Pharmaceutical Preparations Pharmacokinetics Machine Learning Drug Discovery Humans Artificial Intelligence
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Through a computer monitor darkly: artificial intelligence in absorption, distribution, metabolism and excretion science.

Xenobiotica; the fate of foreign compounds in biological systems Aug 21, 2024
Artificial Intelligence (AI) is poised or has already begun to influence absorption, distribution, metabolism and excretion (ADME) science. It is not in the area expected - that of superior modelling of ADME data to increase its predictive power. It ...
Humans Pharmacokinetics Artificial Intelligence
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Actionable Predictions of Human Pharmacokinetics at the Drug Design Stage.

Molecular pharmaceutics Aug 12, 2024
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...
Humans Drug Design Pharmaceutical Preparations Machine Learning Pharmacokinetics
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Prediction method of pharmacokinetic parameters of small molecule drugs based on GCN network model.

Journal of molecular modeling Jul 12, 2024
CONTEXT: Accurately predicting plasma protein binding rate (PPBR) and oral bioavailability (OBA) helps to better reveal the absorption and distribution of drugs in the human body and subsequent drug design. Although machine learning models have achie...
Blood Proteins Pharmaceutical Preparations Algorithms Protein Binding Small Molecule Libraries Biological Availability Pharmacokinetics Neural Networks, Computer Machine Learning Humans
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Multi-Task ADME/PK prediction at industrial scale: leveraging large and diverse experimental datasets.

Molecular informatics Jul 8, 2024
ADME (Absorption, Distribution, Metabolism, Excretion) properties are key parameters to judge whether a drug candidate exhibits a desired pharmacokinetic (PK) profile. In this study, we tested multi-task machine learning (ML) models to predict ADME a...
Humans Neural Networks, Computer Pharmacokinetics Pharmaceutical Preparations Models, Biological Machine Learning Animals
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pyDarwin machine learning algorithms application and comparison in nonlinear mixed-effect model selection and optimization.

Journal of pharmacokinetics and pharmacodynamics Jun 28, 2024
Forward addition/backward elimination (FABE) has been the standard for population pharmacokinetic model selection (PPK) since NONMEM® was introduced. We investigated five machine learning (ML) algorithms (Genetic algorithm [GA], Gaussian process [GP]...
Humans Models, Biological Machine Learning Algorithms Nonlinear Dynamics Computer Simulation Pharmacokinetics
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A Combination of Machine Learning and PBPK Modeling Approach for Pharmacokinetics Prediction of Small Molecules in Humans.

Pharmaceutical research Jun 25, 2024
PURPOSE: Recently, there has been rapid development in model-informed drug development, which has the potential to reduce animal experiments and accelerate drug discovery. Physiologically based pharmacokinetic (PBPK) and machine learning (ML) models ...
Drug Discovery Caco-2 Cells Area Under Curve Pharmaceutical Preparations Blood Proteins Humans Administration, Intravenous Machine Learning Computer Simulation Models, Biological Male Pharmacokinetics
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Simulating realistic patient profiles from pharmacokinetic models by a machine learning postprocessing correction of residual variability.

CPT: pharmacometrics & systems pharmacology Jun 14, 2024
We address the problem of model misspecification in population pharmacokinetics (PopPK), by modeling residual unexplained variability (RUV) by machine learning (ML) methods in a postprocessing step after conventional model building. The practical pur...
Machine Learning Algorithms Models, Biological Humans Computer Simulation Pharmacokinetics
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Mechanism-based organization of neural networks to emulate systems biology and pharmacology models.

Scientific reports May 27, 2024
Deep learning neural networks are often described as black boxes, as it is difficult to trace model outputs back to model inputs due to a lack of clarity over the internal mechanisms. This is even true for those neural networks designed to emulate me...
Pharmacology Pharmacokinetics Drug Design Deep Learning Computational Biology Machine Learning Neural Networks, Computer Systems Biology Algorithms Artificial Intelligence
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