Applying machine learning techniques for ADME-Tox prediction: a review

The holistic integration of virtual screening in drug discovery

(2013) Yusuf Tanrikulu et al.   DRUG DISCOVERY TODAY

Who can pay for innovative medicines?

(2013) Stefaan Decramer et al.   EUROPEAN RESPIRATORY JOURNAL

A fragment-based approach for the in silico prediction of blood-brain barrier permeation

(2013) Tiago L. Moda et al.   JOURNAL OF THE BRAZILIAN CHEMICAL SOCIETY

Pharmacokinetic Properties and In Silico ADME Modeling in Drug Discovery

(2013) Kathia M. Honorio et al.   Medicinal Chemistry

In Silico Categorization of in Vivo Intrinsic Clearance Using Machine Learning

(2013) Ya-Wen Hsiao et al.   MOLECULAR PHARMACEUTICS

Development of quantitative structure-metabolism (QSMR) relationships for substituted anilines based on computational chemistry

(2013) Toby J. Athersuch et al.   XENOBIOTICA

Caco-2 monolayers in experimental and theoretical predictions of drug transport

(2012) Per Artursson et al.   ADVANCED DRUG DELIVERY REVIEWS

In silico model of drug permeability across sublingual mucosa

(2012) Tarun Goswami et al.   ARCHIVES OF ORAL BIOLOGY

Consensus hologram QSAR modeling for the prediction of human intestinal absorption

(2012) Tiago L. Moda et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Prediction of Organ Toxicity Endpoints by QSAR Modeling Based on Precise Chemical-Histopathology Annotations

(2012) Eugene Myshkin et al.   Chemical Biology & Drug Design

CORAL: QSPR model of water solubility based on local and global SMILES attributes

(2012) Andrey A. Toropov et al.   CHEMOSPHERE

(Q)SAR Modeling and Safety Assessment in Regulatory Review

(2012) N L Kruhlak et al.   CLINICAL PHARMACOLOGY & THERAPEUTICS

Models to Predict Intestinal Absorption of Therapeutic Peptides and Proteins

(2012) Filipa Antunes et al.   CURRENT DRUG METABOLISM

Machine Learning Techniques and Drug Design

(2012) J.C. Gertrudes et al.   CURRENT MEDICINAL CHEMISTRY

The Challenges Involved in Modeling Toxicity Data In Silico: A Review

(2012) M. Paul Gleeson et al.   CURRENT PHARMACEUTICAL DESIGN

Drug discovery in pharmaceutical industry: productivity challenges and trends

(2012) Ish Khanna   DRUG DISCOVERY TODAY

A Novel Chemometric Method for the Prediction of Human Oral Bioavailability

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

admetSAR: A Comprehensive Source and Free Tool for Assessment of Chemical ADMET Properties

(2012) Feixiong Cheng et al.   Journal of Chemical Information and Modeling

Beyond Size, Ionization State, and Lipophilicity: Influence of Molecular Topology on Absorption, Distribution, Metabolism, Excretion, and Toxicity for Druglike Compounds

(2012) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Toward in silico structure-based ADMET prediction in drug discovery

(2011) Gautier Moroy et al.   DRUG DISCOVERY TODAY

DemQSAR: predicting human volume of distribution and clearance of drugs

(2011) Ozgur Demir-Kavuk et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Results of molecular docking as descriptors to predict human serum albumin binding affinity

(2011) Lijuan Chen et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Insights into the permeability of drugs and drug-likemolecules from MI-QSAR and HQSAR studies

(2011) Ranajit N. Shinde et al.   JOURNAL OF MOLECULAR MODELING

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

Automatic feature subset selection for decision tree-based ensemble methods in the prediction of bioactivity

(2010) Dong-Sheng Cao et al.   CHEMOMETRICS AND INTELLIGENT LABORATORY SYSTEMS

QSAR in the Pharmaceutical Research Setting: QSAR Models for Broad, Large Problems

(2010) D.G. Sprous et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A rapid computational filter for predicting the rate of human renal clearance

(2010) Stuart W. Paine et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Mining data with random forests: A survey and results of new tests

(2010) A. Verikas et al.   PATTERN RECOGNITION

Modelling of Drug Disposition Kinetics inIn VitroIntestinal Absorption Cell Models

(2009) Aki T. Heikkinen et al.   BASIC & CLINICAL PHARMACOLOGY & TOXICOLOGY

Structure-based Drug Metabolism Predictions for Drug Design

(2009) Hao Sun et al.   Chemical Biology & Drug Design

How to Recognize and Workaround Pitfalls in QSAR Studies: A Critical Review

(2009) T. Scior et al.   CURRENT MEDICINAL CHEMISTRY

OSIRIS, an Entirely in-House Developed Drug Discovery Informatics System

(2009) Thomas Sander et al.   Journal of Chemical Information and Modeling

Significance of Protein Binding in Pharmacokinetics and Pharmacodynamics

(2009) Stephan Schmidt et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Three-class classification models of logS and logP derived by using GA–CG–SVM approach

(2009) Hui Zhang et al.   MOLECULAR DIVERSITY

An integrated scheme for feature selection and parameter setting in the support vector machine modeling and its application to the prediction of pharmacokinetic properties of drugs

(2008) Sheng-Yong Yang et al.   ARTIFICIAL INTELLIGENCE IN MEDICINE

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

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

Support vector machine and pharmacophore-based prediction models of multidrug-resistance protein 2 (MRP2) inhibitors

(2008) Hui Zhang et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Membrane-Interaction Quantitative Structure−Activity Relationship (MI-QSAR) Analyses of Skin Penetration Enhancers

(2008) Tao Zheng et al.   Journal of Chemical Information and Modeling

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

In silico prediction of mitochondrial toxicity by using GA-CG-SVM approach

(2008) Hui Zhang et al.   TOXICOLOGY IN VITRO

Metabolism and Toxicity of Drugs. Two Decades of Progress in Industrial Drug Metabolism

(2007) Thomas A. Baillie   CHEMICAL RESEARCH IN TOXICOLOGY