FAF-Drugs3: a web server for compound property calculation and chemical library design

Promiscuous 2-Aminothiazoles (PrATs): A Frequent Hitting Scaffold

(2015) Shane M. Devine et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

How Does the Quality of Phospholipidosis Data Influence the Predictivity of Structural Alerts?

(2014) Katarzyna R. Przybylak et al.   Journal of Chemical Information and Modeling

Chemistry: Chemical con artists foil drug discovery

(2014) Jonathan Baell et al.   NATURE

ProTox: a web server for the in silico prediction of rodent oral toxicity

(2014) Malgorzata N. Drwal et al.   NUCLEIC ACIDS RESEARCH

iPPI-DB: a manually curated and interactive database of small non-peptide inhibitors of protein–protein interactions

(2013) Céline M. Labbé et al.   DRUG DISCOVERY TODAY

One hundred thousand mouse clicks down the road: selected online resources supporting drug discovery collected over a decade

(2013) Bruno O. Villoutreix et al.   DRUG DISCOVERY TODAY

Locating Sweet Spots for Screening Hits and Evaluating Pan-Assay Interference Filters from the Performance Analysis of Two Lead-like Libraries

(2013) N. Yi Mok et al.   Journal of Chemical Information and Modeling

Chemical predictive modelling to improve compound quality

(2013) John G. Cumming et al.   NATURE REVIEWS DRUG DISCOVERY

e-Drug3D: 3D structure collections dedicated to drug repurposing and fragment-based drug design

(2012) Emilie Pihan et al.   BIOINFORMATICS

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns et al.   JOURNAL OF MEDICINAL CHEMISTRY

In Silico Prediction of Aqueous Solubility: A Multimodel Protocol Based on Chemical Similarity

(2012) Florent Chevillard et al.   MOLECULAR PHARMACEUTICS

The FAF-Drugs2 server: a multistep engine to prepare electronic chemical compound collections

(2011) David Lagorce et al.   BIOINFORMATICS

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

Recent Advances on Aqueous Solubility Prediction

(2011) Junmei Wang et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

A review of the electrophilic reaction chemistry involved in covalent protein binding relevant to toxicity

(2011) S. J. Enoch et al.   CRITICAL REVIEWS IN TOXICOLOGY

Probing the Probes: Fitness Factors For Small Molecule Tools

(2010) Paul Workman et al.   CHEMISTRY & BIOLOGY

Getting physical in drug discovery: a contemporary perspective on solubility and hydrophobicity

(2010) Alan P. Hill et al.   DRUG DISCOVERY TODAY

From Structure Diagrams to Visual Chemical Patterns

(2010) Karen Schomburg et al.   Journal of Chemical Information and Modeling

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

Frog2: Efficient 3D conformation ensemble generator for small compounds

(2010) M. A. Miteva et al.   NUCLEIC ACIDS RESEARCH

Designing Focused Chemical Libraries Enriched in Protein-Protein Interaction Inhibitors using Machine-Learning Methods

(2010) Christelle Reynès et al.   PLoS Computational Biology

Mobyle: a new full web bioinformatics framework

(2009) B. Neron et al.   BIOINFORMATICS

Analysis of the Calculated Physicochemical Properties of Respiratory Drugs: Can We Design for Inhaled Drugs Yet?

(2009) Timothy J. Ritchie et al.   Journal of Chemical Information and Modeling

Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success

(2009) Frank Lovering et al.   JOURNAL OF MEDICINAL CHEMISTRY

The influence of lead discovery strategies on the properties of drug candidates

(2009) György M. Keserü et al.   NATURE REVIEWS DRUG DISCOVERY

Assessment of the blood–brain barrier in CNS drug discovery

(2009) Phil Jeffrey et al.   NEUROBIOLOGY OF DISEASE

Physiochemical drug properties associated with in vivo toxicological outcomes

(2008) Jason D. Hughes et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Pybel: a Python wrapper for the OpenBabel cheminformatics toolkit

(2008) Noel M O'Boyle et al.   Chemistry Central Journal

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

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY

Aggregator compounds confound amyloid fibrillization assay

(2008) Gilbert M Rishton   Nature Chemical Biology

Lessons Learnt from Assembling Screening Libraries for Drug Discovery for Neglected Diseases

(2007) Ruth Brenk et al.   ChemMedChem