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...
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]...
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 ...
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...
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...
INTRODUCTION: Prediction of pharmacokinetic (PK) properties is crucial for drug discovery and development. Machine-learning (ML) models, which use statistical pattern recognition to learn correlations between input features (such as chemical structur...
Journal of chemical information and modeling
Apr 2, 2024
Half-life is a significant pharmacokinetic parameter included in the excretion phase of absorption, distribution, metabolism, and excretion. It is one of the key factors for the successful marketing of drug candidates. Therefore, predicting half-life...
Expert opinion on drug metabolism & toxicology
Mar 20, 2024
INTRODUCTION: Pharmacokinetic parameters assessment is a critical aspect of drug discovery and development, yet challenges persist due to limited training data. Despite advancements in machine learning and in-silico predictions, scarcity of data hamp...
CPT: pharmacometrics & systems pharmacology
Mar 11, 2024
Noncompartmental analysis (NCA) is a model-independent approach for assessing pharmacokinetics (PKs). Although the existing NCA algorithms are very well-established and widely utilized, they suffer from low accuracies in the setting of sparse PK samp...
European journal of drug metabolism and pharmacokinetics
Mar 8, 2024
BACKGROUND AND OBJECTIVE: Pharmacokinetic studies encompass the examination of the absorption, distribution, metabolism, and excretion of bioactive compounds. The pharmacokinetics of drugs exert a substantial influence on their efficacy and safety. C...
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