Strategies for the generation, validation and application ofin silicoADMET models in lead generation and optimization

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

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

Multi-Parameter Optimization: Identifying High Quality Compounds with a Balance of Properties

(2012) Matthew D. Segall   CURRENT PHARMACEUTICAL DESIGN

Chemical and Biological Properties of Frequent Screening Hits

(2012) Jianwei Che et al.   Journal of Chemical Information and Modeling

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

Computational Prediction of Metabolism: Sites, Products, SAR, P450 Enzyme Dynamics, and Mechanisms

(2012) Johannes Kirchmair et al.   Journal of Chemical Information and Modeling

Methyl Effects on Protein–Ligand Binding

(2012) Cheryl S. Leung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Progress in Computational Medicinal Chemistry

(2012) Jürgen Bajorath   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

(2012) G. Richard Bickerton et al.   Nature Chemistry

Design of a Potent CB1 Receptor Antagonist Series: Potential Scaffold for Peripherally-Targeted Agents

(2012) Robert L. Dow et al.   ACS Medicinal Chemistry Letters

Structural Alert/Reactive Metabolite Concept as Applied in Medicinal Chemistry to Mitigate the Risk of Idiosyncratic Drug Toxicity: A Perspective Based on the Critical Examination of Trends in the Top 200 Drugs Marketed in the United States

(2011) Antonia F. Stepan et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Mechanisms of Chemical Carcinogenicity and Mutagenicity: A Review with Implications for Predictive Toxicology

(2011) Romualdo Benigni et al.   CHEMICAL REVIEWS

On Various Metrics Used for Validation of Predictive QSAR Models with Applications in Virtual Screening and Focused Library Design

(2011) Kunal Roy et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

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

In silicosite of metabolism prediction of cytochrome P450-mediated biotransformations

(2011) Ákos Tarcsay et al.   Expert Opinion on Drug Metabolism & Toxicology

Comparative Studies on Some Metrics for External Validation of QSPR Models

(2011) Kunal Roy et al.   Journal of Chemical Information and Modeling

Cassette Dosing for Pharmacokinetic Screening in Drug Discovery: Comparison of Clearance, Volume of Distribution, Half-Life, Mean Residence Time, and Oral Bioavailability Obtained by Cassette and Discrete Dosing in Rats

(2011) Rakesh Nagilla et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Automated QSAR with a Hierarchy of Global and Local Models

(2011) David J. Wood et al.   Molecular Informatics

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

Molecular obesity, potency and other addictions in drug discovery

(2011) Michael M. Hann   MedChemComm

Using Electrophysiology and In Silico Three-Dimensional Modeling to Reduce Human Ether-à-go-go Related Gene K+ Channel Inhibition in a Histamine H3 Receptor Antagonist Program

(2010) Adam J. Davenport et al.   ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES

Risk assessment and mitigation strategies for reactive metabolites in drug discovery and development

(2010) Richard A. Thompson et al.   CHEMICO-BIOLOGICAL INTERACTIONS

A review of the electrophilic reaction chemistry involved in covalent DNA binding

(2010) S. J. Enoch et al.   CRITICAL REVIEWS IN TOXICOLOGY

Apparent activity in high-throughput screening: origins of compound-dependent assay interference

(2010) Natasha Thorne et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Evolving molecules using multi-objective optimization: applying to ADME/Tox

(2010) Sean Ekins et al.   DRUG DISCOVERY TODAY

Alternatives to the carcinogenicity bioassay:in silicomethods, and thein vitroandin vivomutagenicity assays

(2010) Romualdo Benigni et al.   Expert Opinion on Drug Metabolism & Toxicology

Chemical Substitutions That Introduce Activity Cliffs Across Different Compound Classes and Biological Targets

(2010) Anne Mai Wassermann 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

Making priors a priority

(2010) Matthew Segall et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

Virtual screening: an endless staircase?

(2010) Gisbert Schneider   NATURE REVIEWS DRUG DISCOVERY

Proteochemometric modeling as a tool to design selective compounds and for extrapolating to novel targets

(2010) Gerard J. P. van Westen et al.   MedChemComm

ADMET rules of thumb II: A comparison of the effects of common substituents on a range of ADMET parameters

(2009) Paul Gleeson et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Findings of the Challenge To Predict Aqueous Solubility

(2009) Anton J. Hopfinger et al.   Journal of Chemical Information and Modeling

In Silico Prediction of Volume of Distribution in Human Using Linear and Nonlinear Models on a 669 Compound Data Set

(2009) Giuliano Berellini et al.   JOURNAL OF MEDICINAL CHEMISTRY

Global or Local QSAR: Is There a Way Out?

(2009) Miklos Feher et al.   Quantitative structure-activity relationships & combinatorial science

FAF-Drugs2: Free ADME/tox filtering tool to assist drug discovery and chemical biology projects

(2008) David Lagorce et al.   BMC BIOINFORMATICS

High Throughput ADME Screening: Practical Considerations, Impact on the Portfolio and Enabler of In Silico ADME Models

(2008) Cornelis Hop et al.   CURRENT DRUG METABOLISM

Strategies to assess blood–brain barrier penetration

(2008) Li Di et al.   Expert Opinion on Drug Discovery

Generation of a Set of Simple, Interpretable ADMET Rules of Thumb

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

The importance of the domain of applicability in QSAR modeling

(2008) Shane Weaver et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Identification of mechanisms of toxic action for skin sensitisation using a SMARTS pattern based approach

(2008) S.J. Enoch et al.   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Are the Chemical Structures in Your QSAR Correct?

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

N-in-1 Dosing Pharmacokinetics in Drug Discovery: Experience, Theoretical and Practical Considerations

(2007) Kan He et al.   JOURNAL OF PHARMACEUTICAL SCIENCES