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

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

(2011) Tim Luker et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Targeting Intestinal Transporters for Optimizing Oral Drug Absorption

(2011) Manthena V. Varma et al.   CURRENT DRUG METABOLISM

Discovery and ADMET: Where Are We Now

(2011) Dennis A. Smith   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

Drug discovery management, small is still beautiful: Why a number of companies get it wrong

(2011) Lars J.S. Knutsen   DRUG DISCOVERY TODAY

How well do medicinal chemists learn from experience?

(2011) David R. Cheshire   DRUG DISCOVERY TODAY

Learning lessons from drugs that have recently entered the market

(2011) Simon J. Teague   DRUG DISCOVERY TODAY

Improvement in Aqueous Solubility in Small Molecule Drug Discovery Programs by Disruption of Molecular Planarity and Symmetry

(2011) Minoru Ishikawa 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

Drug discovery: A question of library design

(2011) Philip J. Hajduk et al.   NATURE

Getting pharmaceutical R&D back on target

(2011) Mark E Bunnage   Nature Chemical Biology

Valuation benefits of structure-enabled drug discovery

(2011) Nigel Borshell et al.   NATURE REVIEWS DRUG DISCOVERY

Phase II failures: 2008–2010

(2011) John Arrowsmith   NATURE REVIEWS DRUG DISCOVERY

The productivity crisis in pharmaceutical R&D

(2011) Fabio Pammolli et al.   NATURE REVIEWS DRUG DISCOVERY

Managing the challenge of chemically reactive metabolites in drug development

(2011) B. Kevin Park et al.   NATURE REVIEWS DRUG DISCOVERY

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron 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

The resurgence of covalent drugs

(2011) Juswinder Singh et al.   NATURE REVIEWS DRUG DISCOVERY

Phase III and submission failures: 2007–2010

(2011) John Arrowsmith   NATURE REVIEWS DRUG DISCOVERY

Molecular obesity, potency and other addictions in drug discovery

(2011) Michael M. Hann   MedChemComm

Analysis of in vitro bioactivity data extracted from drug discovery literature and patents: Ranking 1654 human protein targets by assayed compounds and molecular scaffolds

(2011) Christopher Southan et al.   Journal of Cheminformatics

Defining Desirable Central Nervous System Drug Space through the Alignment of Molecular Properties, in Vitro ADME, and Safety Attributes

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

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

Factors Determining the Selection of Organic Reactions by Medicinal Chemists and the Use of These Reactions in Arrays (Small Focused Libraries)

(2010) Tony W. J. Cooper et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

The Chemical Basis of Pharmacology

(2010) Michael J. Keiser et al.   BIOCHEMISTRY

Using an in vitro cytotoxicity assay to aid in compound selection for in vivo safety studies

(2010) Nigel Greene et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

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

(2010) Alexander Böcker et al.   ChemMedChem

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

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

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

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

Creativity, innovation and lean sigma: a controversial combination?

(2010) Craig Johnstone et al.   DRUG DISCOVERY TODAY

The impact of aromatic ring count on compound developability: further insights by examining carbo- and hetero-aromatic and -aliphatic ring types

(2010) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

The graphical representation of ADME-related molecule properties for medicinal chemists

(2010) Timothy J. Ritchie et al.   DRUG DISCOVERY TODAY

Lipophilicity in drug discovery

(2010) Michael J Waring   Expert Opinion on Drug Discovery

Enthalpic Efficiency of Ligand Binding

(2010) György G. Ferenczy et al.   Journal of Chemical Information and Modeling

Molecular Topology Analysis of the Differences between Drugs, Clinical Candidate Compounds, and Bioactive Molecules

(2010) Hongming Chen et al.   Journal of Chemical Information and Modeling

Are There Differences between Launched Drugs, Clinical Candidates, and Commercially Available Compounds?

(2010) Kazuki Ohno et al.   Journal of Chemical Information and Modeling

Automated Selection of Compounds with Physicochemical Properties To Maximize Bioavailability and Druglikeness

(2010) Taiji Oashi 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

Discovery of (2,4-Dihydroxy-5-isopropylphenyl)-[5-(4-methylpiperazin-1-ylmethyl)-1,3-dihydroisoindol-2-yl]methanone (AT13387), a Novel Inhibitor of the Molecular Chaperone Hsp90 by Fragment Based Drug Design

(2010) Andrew J. Woodhead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Physicochemical Space for Optimum Oral Bioavailability: Contribution of Human Intestinal Absorption and First-Pass Elimination

(2010) Manthena V. S. Varma et al.   JOURNAL OF MEDICINAL CHEMISTRY

Investigation of the Relationship between Topology and Selectivity for Druglike Molecules

(2010) Yidong Yang et al.   JOURNAL OF MEDICINAL CHEMISTRY

Cheminformatic Tools for Medicinal Chemists

(2010) Steven W. Muchmore et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Impact of ion class and time on oral drug molecular properties

(2010) Paul D. Leeson et al.   MedChemComm

Physicochemical property profiles of marketed drugs, clinical candidates and bioactive compounds

(2009) Christian Tyrchan et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

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

Structural Alerts, Reactive Metabolites, and Protein Covalent Binding: How Reliable Are These Attributes as Predictors of Drug Toxicity?

(2009) Amit S. Kalgutkar et al.   CHEMISTRY & BIODIVERSITY

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

(2009) Jens-Uwe Peters et al.   ChemMedChem

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

Physicochemical drug properties associated within vivotoxicological outcomes: a review

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

Heteroaromatic Rings of the Future

(2009) William R. Pitt et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

Selectively Nonselective Kinase Inhibition: Striking the Right Balance

(2009) Richard Morphy   JOURNAL OF MEDICINAL CHEMISTRY

The rise of fragment-based drug discovery

(2009) Christopher W. Murray et al.   Nature Chemistry

Lessons from 60 years of pharmaceutical innovation

(2009) Bernard Munos   NATURE REVIEWS DRUG DISCOVERY

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

(2009) György M. Keserü 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

Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process

(2008) Claudia Lamanna et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Developments in Fragment-Based Drug Discovery

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

Identification ofN-(4-Piperidinyl)-4-(2,6-dichlorobenzoylamino)-1H-pyrazole-3-carboxamide (AT7519), a Novel Cyclin Dependent Kinase Inhibitor Using Fragment-Based X-Ray Crystallography and Structure Based Drug Design†

(2008) Paul G. Wyatt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds et al.   JOURNAL OF MEDICINAL CHEMISTRY

Overcoming Undesirable hERG Potency of Chemokine Receptor Antagonists Using Baseline Lipophilicity Relationships

(2008) Igor Shamovsky 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

Fragment-Based Discovery of the Pyrazol-4-yl Urea (AT9283), a Multitargeted Kinase Inhibitor with Potent Aurora Kinase Activity†

(2008) Steven Howard et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structural Diversity of Organic Chemistry. A Scaffold Analysis of the CAS Registry

(2008) Alan H. Lipkus et al.   JOURNAL OF ORGANIC CHEMISTRY

Carrier-mediated cellular uptake of pharmaceutical drugs: an exception or the rule?

(2008) Paul D. Dobson et al.   NATURE REVIEWS DRUG DISCOVERY