Going further than Lipinski's rule in drug design

Strategies to improve in vivo toxicology outcomes for basic candidate drug molecules

(2011) Tim Luker et al.   BIOORGANIC & 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

Molecular complexity and fragment-based drug discovery: ten years on

(2011) Andrew R Leach et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Drug discovery in the next decade: innovation needed ASAP

(2011) Youssef L. Bennani   DRUG DISCOVERY TODAY

Assessment of Methods To Define the Applicability Domain of Structural Alert Models

(2011) C. M. Ellison et al.   Journal of Chemical Information and Modeling

Identification of Toxifying and Detoxifying Moieties for Mutagenicity Prediction by Priority Assessment

(2011) Mose′ Casalegno et al.   Journal of Chemical Information and Modeling

What Do Medicinal Chemists Actually Make? A 50-Year Retrospective

(2011) W. Patrick Walters et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Medicinal Chemist’s Toolbox: An Analysis of Reactions Used in the Pursuit of Drug Candidates

(2011) Stephen D. Roughley et al.   JOURNAL OF MEDICINAL CHEMISTRY

Understanding drug-likeness

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

Current strategies for diversity-oriented synthesis

(2010) Sivaraman Dandapani et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

Lead optimization in the nondrug-like space

(2010) Hongyu Zhao   DRUG DISCOVERY TODAY

Predicting Oral Druglikeness by Iterative Stochastic Elimination

(2010) Anwar Rayan et al.   Journal of Chemical Information and Modeling

Biopharmaceutical drug targeting to the brain

(2010) William M. Pardridge   JOURNAL OF DRUG TARGETING

An Analysis of the Binding Efficiencies of Drugs and Their Leads in Successful Drug Discovery Programs

(2010) Emanuele Perola   JOURNAL OF MEDICINAL CHEMISTRY

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

Distinct Biological Network Properties between the Targets of Natural Products and Disease Genes

(2010) Vlado Dančík et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Genotoxic Impurities: From Structural Alerts to Qualification

(2010) David J. Snodin   ORGANIC PROCESS RESEARCH & DEVELOPMENT

Small molecules of different origins have distinct distributions of structural complexity that correlate with protein-binding profiles

(2010) P. A. Clemons et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Hydrocarbon double-stapling remedies the proteolytic instability of a lengthy peptide therapeutic

(2010) G. H. Bird et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Impact of ion class and time on oral drug molecular properties

(2010) Paul D. Leeson et al.   MedChemComm

Using the Golden Triangle to optimize clearance and oral absorption

(2009) Ted W. Johnson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Defining optimum lipophilicity and molecular weight ranges for drug candidates—Molecular weight dependent lower logD limits based on permeability

(2009) Michael J. Waring   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

The impact of aromatic ring count on compound developability – are too many aromatic rings a liability in drug design?

(2009) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

Brain drug targeting: a computational approach for overcoming blood–brain barrier

(2009) Ahmad Reza Mehdipour et al.   DRUG DISCOVERY TODAY

Physicochemical drug properties associated within vivotoxicological outcomes: a review

(2009) David A Price et al.   Expert Opinion on Drug Metabolism & Toxicology

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

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

Multi-parameter phenotypic profiling: using cellular effects to characterize small-molecule compounds

(2009) Yan Feng et al.   NATURE REVIEWS DRUG DISCOVERY

Physiochemical drug properties associated with in vivo toxicological outcomes

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

Computational toxicology in drug development

(2008) Wolfgang Muster et al.   DRUG DISCOVERY TODAY

‘Metabolite-likeness’ as a criterion in the design and selection of pharmaceutical drug libraries

(2008) Paul D. Dobson et al.   DRUG DISCOVERY TODAY

Gradual in Silico Filtering for Druglike Substances

(2008) Nadine Schneider et al.   Journal of Chemical Information and Modeling

Recent Developments in Fragment-Based Drug Discovery

(2008) Miles Congreve et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY