Artificial intelligence for compound pharmacokinetics prediction

Interpretation of Structure–Activity Relationships in Real-World Drug Design Data Sets Using Explainable Artificial Intelligence

(2022) Tobias Harren et al.   Journal of Chemical Information and Modeling

Applications of Model-Based Target Pharmacology Assessment in Defining Drug Design and DMPK Strategies: GSK Experiences

(2022) Emile P. Chen et al.   JOURNAL OF MEDICINAL CHEMISTRY

Progress and challenges for the machine learning-based design of fit-for-purpose monoclonal antibodies

(2022) Rahmad Akbar et al.   mAbs

Prediction of In Vivo Pharmacokinetic Parameters and Time–Exposure Curves in Rats Using Machine Learning from the Chemical Structure

(2022) Olga Obrezanova et al.   MOLECULAR PHARMACEUTICS

Exploring Deep Learning of Quantum Chemical Properties for Absorption, Distribution, Metabolism, and Excretion Predictions

(2022) Megan A. Lim et al.   Journal of Chemical Information and Modeling

Predicting Total Drug Clearance and Volumes of Distribution Using the Machine Learning-Mediated Multimodal Method through the Imputation of Various Nonclinical Data

(2022) Hiroaki Iwata et al.   Journal of Chemical Information and Modeling

Prediction of total drug clearance in humans using animal data: proposal of a multimodal learning method based on deep learning

(2021) Hiroaki Iwata et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Prediction of Oral Pharmacokinetics Using a Combination of In Silico Descriptors and In Vitro ADME Properties

(2021) Yohei Kosugi et al.   MOLECULAR PHARMACEUTICS

Machine Learning Attempts for Predicting Human Subcutaneous Bioavailability of Monoclonal Antibodies

(2021) Hao Lou et al.   PHARMACEUTICAL RESEARCH

Bayesian neural network with pretrained protein embedding enhances prediction accuracy of drug-protein interaction

(2021) QHwan Kim et al.   BIOINFORMATICS

Advances in Predictions of Oral Bioavailability of Candidate Drugs in Man with New Machine Learning Methodology

(2021) Urban Fagerholm et al.   MOLECULES

Critical Assessment of Conformal Prediction Methods Applied in Binary Classification Settings

(2021) Damjan Krstajic   Journal of Chemical Information and Modeling

ADMET Predictability at Boehringer Ingelheim: State‐of‐the‐Art, and Do Bigger Datasets or Algorithms Make a Difference?

(2021) Stevan Aleksić et al.   Molecular Informatics

Enhancing preclinical drug discovery with artificial intelligence

(2021) R.S.K. Vijayan et al.   DRUG DISCOVERY TODAY

A decade of machine learning-based predictive models for human pharmacokinetics: Advances and challenges

(2021) Danishuddin et al.   DRUG DISCOVERY TODAY

Machine Learning Models for Human In Vivo Pharmacokinetic Parameters with In-House Validation

(2021) Filip Miljković et al.   MOLECULAR PHARMACEUTICS

Impact of Artificial Intelligence on Compound Discovery, Design, and Synthesis

(2021) Filip Miljković et al.   ACS Omega

ADME Prediction with KNIME: Development and Validation of a Publicly Available Workflow for the Prediction of Human Oral Bioavailability

(2020) Gabriela Falcón-Cano et al.   Journal of Chemical Information and Modeling

Practical Applications of Deep Learning to Impute Heterogeneous Drug Discovery Data

(2020) Benedict Irwin et al.   Journal of Chemical Information and Modeling

Improvement in ADMET Prediction with Multitask Deep Featurization

(2020) Evan N. Feinberg et al.   JOURNAL OF MEDICINAL CHEMISTRY

Direct Comparison of Total Clearance Prediction: Computational Machine Learning Model versus Bottom-up Approach Using In Vitro Assay

(2020) Yohei Kosugi et al.   MOLECULAR PHARMACEUTICS

Transfer Learning for Drug Discovery

(2020) Chenjing Cai et al.   JOURNAL OF MEDICINAL CHEMISTRY

Improving the Accuracy of Predicted Human Pharmacokinetics: Lessons Learned from the AstraZeneca Drug Pipeline Over Two Decades

(2020) Michael Davies et al.   TRENDS IN PHARMACOLOGICAL SCIENCES

In Silico Models of Human PK Parameters. Prediction of Volume of Distribution Using an Extensive Data Set and a Reduced Number of Parameters

(2020) Franco Lombardo et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Leveraging Uncertainty in Machine Learning Accelerates Biological Discovery and Design

(2020) Brian Hie et al.   Cell Systems

Predicting Volume of Distribution in Humans: Performance of in silico Methods for A Large Set of Structurally Diverse Clinical Compounds

(2020) Neha Murad et al.   DRUG METABOLISM AND DISPOSITION

In Silico Prediction of Human Intravenous Pharmacokinetic Parameters with Improved Accuracy

(2019) Yuchen Wang et al.   Journal of Chemical Information and Modeling

Prediction of Oral Bioavailability in Rats: Transferring Insights from in Vitro Correlations to (Deep) Machine Learning Models Using in Silico Model Outputs and Chemical Structure Parameters

(2019) Sebastian Schneckener et al.   Journal of Chemical Information and Modeling

Rethinking drug design in the artificial intelligence era

(2019) Petra Schneider et al.   NATURE REVIEWS DRUG DISCOVERY

Automatic Chemical Design Using a Data-Driven Continuous Representation of Molecules

(2018) Rafael Gómez-Bombarelli et al.   ACS Central Science

TREND ANALYSIS OF A DATABASE OF INTRAVENOUS PHARMACOKINETIC PARAMETERS IN HUMANS FOR 1352 DRUG COMPOUNDS

(2018) Franco Lombardo et al.   DRUG METABOLISM AND DISPOSITION

Towards a combinatorial approach for the prediction of immunoglobulin G half-life and clearance

(2018) Dennis R. Goulet et al.   DRUG METABOLISM AND DISPOSITION

Deep Confidence: A Computationally Efficient Framework for Calculating Reliable Prediction Errors for Deep Neural Networks

(2018) Isidro Cortés-Ciriano et al.   Journal of Chemical Information and Modeling

An Integrated Transfer Learning and Multitask Learning Approach for Pharmacokinetic Parameter Prediction

(2018) Zhuyifan Ye et al.   MOLECULAR PHARMACEUTICS

An analysis of the attrition of drug candidates from four major pharmaceutical companies

(2015) Michael J. Waring et al.   NATURE REVIEWS DRUG DISCOVERY

The application of allometric scaling principles to predict pharmacokinetic parameters across species

(2014) Qingbiao Huang et al.   Expert Opinion on Drug Metabolism & Toxicology

Introducing Conformal Prediction in Predictive Modeling. A Transparent and Flexible Alternative to Applicability Domain Determination

(2014) Ulf Norinder et al.   Journal of Chemical Information and Modeling

PhRMA CPCDC Initiative on Predictive Models of Human Pharmacokinetics, Part 1: Goals, Properties of the Phrma Dataset, and Comparison with Literature Datasets

(2011) Patrick Poulin et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

PhRMA CPCDC initiative on predictive models of human pharmacokinetics, part 3: Comparative assessement of prediction methods of human clearance

(2011) Barbara J. Ring et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

PhRMA CPCDC initiative on predictive models of human pharmacokinetics, part 2: Comparative assessment of prediction methods of human volume of distribution

(2011) Rhys Do Jones et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

The State of Innovation in Drug Development

(2008) I Kola   CLINICAL PHARMACOLOGY & THERAPEUTICS