Computational modeling of human oral bioavailability: what will be next?

Physiologically Based Pharmacokinetic Modeling in Lead Optimization. 1. Evaluation and Adaptation of GastroPlus To Predict Bioavailability of Medchem Series

(2018) Pankaj R. Daga et al.   MOLECULAR PHARMACEUTICS

Comprehensive Network Map of ADME-Tox Databases

(2017) Baptiste Canault et al.   Molecular Informatics

Development of a Novel Simplified PBPK Absorption Model to Explain the Higher Relative Bioavailability of the OROS® Formulation of Oxybutynin

(2016) Andrés Olivares-Morales et al.   AAPS Journal

Physiologically Based Absorption Modeling to Impact Biopharmaceutics and Formulation Strategies in Drug Development—Industry Case Studies

(2016) Filippos Kesisoglou et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Recent progresses in the exploration of machine learning methods as in-silico ADME prediction tools

(2015) L. Tao et al.   ADVANCED DRUG DELIVERY REVIEWS

Advances in computationally modeling human oral bioavailability

(2015) Junmei Wang et al.   ADVANCED DRUG DELIVERY REVIEWS

Physiologically based pharmacokinetic modeling in drug discovery and development: A pharmaceutical industry perspective

(2015) HM Jones et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Oral Druggable Space beyond the Rule of 5: Insights from Drugs and Clinical Candidates

(2014) Bradley Croy Doak et al.   CHEMISTRY & BIOLOGY

Macrocyclic Drugs and Clinical Candidates: What Can Medicinal Chemists Learn from Their Properties?

(2013) Fabrizio Giordanetto et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Utility of Modeling and Simulation in Drug Development and Regulatory Review

(2013) Shiew-Mei Huang et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

The Use of Rule-Based and QSPR Approaches in ADME Profiling: A Case Study on Caco-2 Permeability

(2013) Hai Pham-The et al.   Molecular Informatics

Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches

(2013) Marlene T. Kim et al.   PHARMACEUTICAL RESEARCH

The Use of ROC Analysis for the Qualitative Prediction of Human Oral Bioavailability from Animal Data

(2013) Andrés Olivares-Morales et al.   PHARMACEUTICAL RESEARCH

Physiologically based pharmacokinetic (PBPK) modelling tools: how to fit with our needs?

(2012) François Bouzom et al.   BIOPHARMACEUTICS & DRUG DISPOSITION

A Novel Chemometric Method for the Prediction of Human Oral Bioavailability

(2012) Xue Xu et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Prediction of the human oral bioavailability by using in vitro and in silico drug related parameters in a physiologically based absorption model

(2012) Paulo Paixão et al.   INTERNATIONAL JOURNAL OF PHARMACEUTICS

ADMET Evaluation in Drug Discovery. 11. PharmacoKinetics Knowledge Base (PKKB): A Comprehensive Database of Pharmacokinetic and Toxic Properties for Drugs

(2012) Dongyue Cao et al.   Journal of Chemical Information and Modeling

QSPR in Oral Bioavailability: Specificity or Integrality?

(2012) M. A. Cabrera-Perez et al.   MINI-REVIEWS IN MEDICINAL CHEMISTRY

Systems Biological Approach of Molecular Descriptors Connectivity: Optimal Descriptors for Oral Bioavailability Prediction

(2012) Shiek S. S. J. Ahmed et al.   PLoS One

Recent Developments of In Silico Predictions of Oral Bioavailability

(2011) Jingyu Zhu et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Evolution of a detailed physiological model to simulate the gastrointestinal transit and absorption process in humans, Part 1: Oral solutions

(2011) Kirstin Thelen et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Evolution of a Detailed Physiological Model to Simulate the Gastrointestinal Transit and Absorption Process in Humans, Part II: Extension to Describe Performance of Solid Dosage Forms

(2011) Kirstin Thelen et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

ADME Evaluation in Drug Discovery. 9. Prediction of Oral Bioavailability in Humans Based on Molecular Properties and Structural Fingerprints

(2011) Sheng Tian et al.   MOLECULAR PHARMACEUTICS

Understanding drug-likeness

(2011) Oleg Ursu et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Physicochemical Space for Optimum Oral Bioavailability: Contribution of Human Intestinal Absorption and First-Pass Elimination

(2010) Manthena V. S. Varma et al.   JOURNAL OF MEDICINAL CHEMISTRY

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Population-Based Mechanistic Prediction of Oral Drug Absorption

(2009) Masoud Jamei et al.   AAPS Journal

Physiologically based pharmacokinetics (PBPK)

(2009) Pascal Espié et al.   DRUG METABOLISM REVIEWS

Introduction to computational oral absorption simulation

(2009) Kiyohiko Sugano   Expert Opinion on Drug Metabolism & Toxicology

Prediction of Human Bioavailability from Human Oral Administration Data and Animal Pharmacokinetic Data Without Data from Intravenous Administration of Drugs in Humans

(2009) Haruo Imawaka et al.   PHARMACEUTICAL RESEARCH

PK/DB: database for pharmacokinetic properties and predictive in silico ADME models

(2008) T. L. Moda et al.   BIOINFORMATICS

Evaluation of a Generic Physiologically Based Pharmacokinetic Model for Lineshape Analysis

(2008) Sheila Annie Peters   CLINICAL PHARMACOKINETICS

Explorations into modeling human oral bioavailability

(2008) Zhi Wang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Structure – ADME relationship: still a long way to go?

(2008) Tingjun Hou et al.   Expert Opinion on Drug Metabolism & Toxicology

Prediction models of human plasma protein binding rate and oral bioavailability derived by using GA–CG–SVM method

(2008) Chang-Ying Ma et al.   JOURNAL OF PHARMACEUTICAL AND BIOMEDICAL ANALYSIS

How the Parts Organize in the Whole? A Top-Down View of Molecular Descriptors and Properties for QSAR and Drug Design

(2008) Ernesto Estrada   MINI-REVIEWS IN MEDICINAL CHEMISTRY