Characterisation of data resources for in silico modelling: benchmark datasets for ADME properties

Simple physicochemical properties related with lipophilicity, polarity, molecular size and ionization status exert significant impact on the transfer of drugs and chemicals into human breast milk

(2016) George Vasios et al.   Expert Opinion on Drug Metabolism & Toxicology

Experimental and Chemoinformatics Study of Tautomerism in a Database of Commercially Available Screening Samples

(2016) Laura Guasch et al.   Journal of Chemical Information and Modeling

In silico toxicology: computational methods for the prediction of chemical toxicity

(2016) Arwa B. Raies et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

Advances in computationally modeling human oral bioavailability

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

ADME SARfari: comparative genomics of drug metabolizing systems

(2015) Mark Davies et al.   BIOINFORMATICS

Development and Validation of Decision Forest Model for Estrogen Receptor Binding Prediction of Chemicals Using Large Data Sets

(2015) Hui Wen Ng et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Decision trees to characterise the roles of permeability and solubility on the prediction of oral absorption

(2015) Danielle Newby et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Data Quality in the Human and Environmental Health Sciences: Using Statistical Confidence Scoring to Improve QSAR/QSPR Modeling

(2015) Fabian P. Steinmetz et al.   Journal of Chemical Information and Modeling

Tautomerism of Warfarin: Combined Chemoinformatics, Quantum Chemical, and NMR Investigation

(2015) Laura Guasch et al.   JOURNAL OF ORGANIC CHEMISTRY

In silico ADME/T modelling for rational drug design

(2015) Yulan Wang et al.   QUARTERLY REVIEWS OF BIOPHYSICS

A strategy for structuring and reporting a read-across prediction of toxicity

(2015) T.W. Schultz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Using random forest and decision tree models for a new vehicle prediction approach in computational toxicology

(2015) Pritesh Mistry et al.   SOFT COMPUTING

Ambiguity of non-systematic chemical identifiers within and between small-molecule databases

(2015) Saber A. Akhondi et al.   Journal of Cheminformatics

InChI, the IUPAC International Chemical Identifier

(2015) Stephen R Heller et al.   Journal of Cheminformatics

Towards AOP application – Implementation of an integrated approach to testing and assessment (IATA) into a pipeline tool for skin sensitization

(2014) Grace Patlewicz et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Methods for assigning confidence to toxicity data with multiple values — Identifying experimental outliers

(2014) Fabian P. Steinmetz et al.   SCIENCE OF THE TOTAL ENVIRONMENT

In Silico ADMET Prediction: Recent Advances, Current Challenges and Future Trends

(2013) Feixiong Cheng et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Tissue-to-blood distribution coefficients in the rat: Utility for estimation of the volume of distribution in man

(2013) Paulo Paixão et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Data Set Modelability by QSAR

(2013) Alexander Golbraikh et al.   Journal of Chemical Information and Modeling

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

Linear and nonlinear quantitative structure-property relationship modelling of skin permeability

(2013) A. Khajeh et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

InChI - the worldwide chemical structure identifier standard

(2013) Stephen Heller et al.   Journal of Cheminformatics

Cheminformatics and the Semantic Web: adding value with linked data and enhanced provenance

(2013) Jeremy G. Frey et al.   Wiley Interdisciplinary Reviews-Computational Molecular Science

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

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

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

A Bayesian Approach to in Silico Blood-Brain Barrier Penetration Modeling

(2012) Ines Filipa Martins et al.   Journal of Chemical Information and Modeling

Classification of Inhibitors of Hepatic Organic Anion Transporting Polypeptides (OATPs): Influence of Protein Expression on Drug–Drug Interactions

(2012) Maria Karlgren et al.   JOURNAL OF MEDICINAL CHEMISTRY

Human Intestinal Transporter Database: QSAR Modeling and Virtual Profiling of Drug Uptake, Efflux and Interactions

(2012) Alexander Sedykh et al.   PHARMACEUTICAL RESEARCH

Strategies for the optimisation of in vivo experiments in accordance with the 3Rs philosophy

(2012) Judith C. Madden et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

Assessing toxicological data quality: basic principles, existing schemes and current limitations

(2012) K.R. Przybylak et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Towards a Universal SMILES representation - A standard method to generate canonical SMILES based on the InChI

(2012) Noel M O’Boyle   Journal of Cheminformatics

Consistency of systematic chemical identifiers within and between small-molecule databases

(2012) Saber A Akhondi et al.   Journal of Cheminformatics

In-Silico ADME Models: A General Assessment of their Utility in Drug Discovery Applications

(2011) M. Paul Gleeson et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Toward in silico structure-based ADMET prediction in drug discovery

(2011) Gautier Moroy et al.   DRUG DISCOVERY TODAY

A Novel Approach for Predicting P-Glycoprotein (ABCB1) Inhibition Using Molecular Interaction Fields

(2011) Fabio Broccatelli et al.   JOURNAL OF MEDICINAL CHEMISTRY

Minimum information about a bioactive entity (MIABE)

(2011) Sandra Orchard et al.   NATURE REVIEWS DRUG DISCOVERY

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Data governance in predictive toxicology: A review

(2011) Xin Fu et al.   Journal of Cheminformatics

Representation of chemical structures

(2011) Wendy A. Warr   Wiley Interdisciplinary Reviews-Computational Molecular Science

Two-Dimensional (2D) In Silico Models for Absorption, Distribution, Metabolism, Excretion and Toxicity (ADME/T) in Drug Discovery

(2010) Prashant Kharkar   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Validated models for predicting skin penetration from different vehicles

(2010) Taravat Ghafourian et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

Prediction of the in vitro intrinsic clearance determined in suspensions of human hepatocytes by using artificial neural networks

(2010) Paulo Paixão et al.   EUROPEAN JOURNAL OF PHARMACEUTICAL SCIENCES

ChemSpider: An Online Chemical Information Resource

(2010) Harry E. Pence et al.   JOURNAL OF CHEMICAL EDUCATION

Comparative Analysis of QSAR Models for Predicting pKaof Organic Oxygen Acids and Nitrogen Bases from Molecular Structure

(2010) Haiying Yu et al.   Journal of Chemical Information and Modeling

Trust, But Verify: On the Importance of Chemical Structure Curation in Cheminformatics and QSAR Modeling Research

(2010) Denis Fourches et al.   Journal of Chemical Information and Modeling

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Improving Bioscience Research Reporting: The ARRIVE Guidelines for Reporting Animal Research

(2010) Carol Kilkenny et al.   PLOS BIOLOGY

Cheminformatics Analysis of Assertions Mined from Literature That Describe Drug-Induced Liver Injury in Different Species

(2009) Denis Fourches et al.   CHEMICAL RESEARCH IN TOXICOLOGY

PubChem: a public information system for analyzing bioactivities of small molecules

(2009) Y. Wang et al.   NUCLEIC ACIDS RESEARCH

Application of toxicokinetics to improve chemical risk assessment: Implications for the use of animals

(2009) Stuart Creton et al.   REGULATORY TOXICOLOGY AND PHARMACOLOGY

“ToxRTool”, a new tool to assess the reliability of toxicological data

(2009) Klaus Schneider et al.   TOXICOLOGY LETTERS

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

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

The impact of vehicle on the relative potency of skin-sensitizing chemicals in the local lymph node assay

(2008) Ian R. Jowsey et al.   Cutaneous and Ocular Toxicology

Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 670 Drug Compounds

(2008) R. S. Obach et al.   DRUG METABOLISM AND DISPOSITION

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

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

pKaPrediction of Monoprotic Small Molecules the SMARTS Way

(2008) Adam C. Lee et al.   Journal of Chemical Information and Modeling

ACToR — Aggregated Computational Toxicology Resource

(2008) Richard Judson et al.   TOXICOLOGY AND APPLIED PHARMACOLOGY

Are the Chemical Structures in Your QSAR Correct?

(2008) Douglas Young et al.   Quantitative structure-activity relationships & combinatorial science