The significance of acid/base properties in drug discovery

The Development of Structure-Activity Relationships for Mitochondrial Dysfunction: Uncoupling of Oxidative Phosphorylation

(2012) Russell T. Naven et al.   TOXICOLOGICAL SCIENCES

Improving the prediction of the brain disposition for orally administered drugs using BDDCS

(2011) Fabio Broccatelli et al.   ADVANCED DRUG DELIVERY REVIEWS

Improving Drug Candidates by Design: A Focus on Physicochemical Properties As a Means of Improving Compound Disposition and Safety

(2011) Nicholas A. Meanwell   CHEMICAL RESEARCH IN TOXICOLOGY

Compilation of 222 drugs’ plasma protein binding data and guidance for study designs

(2011) Fengling Zhang 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

The influence of the 'organizational factor' on compound quality in drug discovery

(2011) Paul D. Leeson et al.   NATURE REVIEWS DRUG DISCOVERY

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

Moving beyond Rules: The Development of a Central Nervous System Multiparameter Optimization (CNS MPO) Approach To Enable Alignment of Druglike Properties

(2010) Travis T. Wager et al.   ACS Chemical Neuroscience

Phospholipidosis as a Function of Basicity, Lipophilicity, and Volume of Distribution of Compounds

(2010) Umesh M. Hanumegowda et al.   CHEMICAL RESEARCH IN TOXICOLOGY

Development of Specific “Drug-Like Property” Rules for Carboxylate-Containing Oral Drug Candidates

(2010) Alexander Böcker et al.   ChemMedChem

Insights for Predicting Blood-Brain Barrier Penetration of CNS Targeted Molecules Using QSPR Approaches

(2010) Yi Fan et al.   Journal of Chemical Information and Modeling

Evaluation of pKaEstimation Methods on 211 Druglike Compounds

(2010) John Manchester et al.   Journal of Chemical Information and Modeling

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

(2010) Emanuele Perola   JOURNAL OF MEDICINAL CHEMISTRY

A Medicinal Chemist’s Guide to Molecular Interactions

(2010) Caterina Bissantz et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Pharmacological Promiscuity: Dependence on Compound Properties and Target Specificity in a Set of Recent Roche Compounds

(2009) Jens-Uwe Peters et al.   ChemMedChem

hERG-related drug toxicity and models for predicting hERG liability and QT prolongation

(2009) Emanuel Raschi et al.   Expert Opinion on Drug Metabolism & Toxicology

Predicting pKa

(2009) Adam C. Lee et al.   Journal of Chemical Information and Modeling

Let’s not forget tautomers

(2009) Yvonne Connolly Martin   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The Drug Transporter−Metabolism Alliance: Uncovering and Defining the Interplay

(2009) Leslie Z. Benet   MOLECULAR PHARMACEUTICS

The acid–base profile of a contemporary set of drugs: implications for drug discovery

(2009) D.T. Manallack   SAR AND QSAR IN ENVIRONMENTAL RESEARCH

Physiochemical drug properties associated with in vivo toxicological outcomes

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

Metabolic activation of carboxylic acids

(2008) Christian Skonberg et al.   Expert Opinion on Drug Metabolism & Toxicology

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

(2008) M. Paul Gleeson   JOURNAL OF MEDICINAL CHEMISTRY