Finding the sweet spot: the role of nature and nurture in medicinal chemistry

5th Drug Desing & Lead Discovery Conference 2009: Lead Finding Strategies and Optimization Case Studies

(2015) G.M. Keseru   DRUGS OF THE FUTURE

Lead-Oriented Synthesis: A New Opportunity for Synthetic Chemistry

(2012) Alan Nadin et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Impact of Lipophilic Efficiency on Compound Quality

(2012) Ákos Tarcsay et al.   JOURNAL OF MEDICINAL CHEMISTRY

Quantifying the chemical beauty of drugs

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

Ten key issues in modern flow chemistry

(2011) Jens Wegner et al.   CHEMICAL COMMUNICATIONS

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

Publisher's Note

(2011)   CURRENT OPINION IN CHEMICAL BIOLOGY

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

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

Fragment screening to predict druggability (ligandability) and lead discovery success

(2011) Fredrik N.B. Edfeldt et al.   DRUG DISCOVERY TODAY

Getting physical in drug discovery II: the impact of chromatographic hydrophobicity measurements and aromaticity

(2011) Robert J. Young et al.   DRUG DISCOVERY TODAY

Drug discovery in the next decade: innovation needed ASAP

(2011) Youssef L. Bennani   DRUG DISCOVERY TODAY

Application of drug efficiency index in drug discovery: a strategy towards low therapeutic dose

(2011) Dino Montanari et al.   Expert Opinion on Drug Discovery

Assessing the lipophilicity of fragments and early hits

(2011) Paul N. Mortenson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

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

BINANA: A novel algorithm for ligand-binding characterization

(2011) Jacob D. Durrant et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Shielded Hydrogen Bonds as Structural Determinants of Binding Kinetics: Application in Drug Design

(2011) Peter Schmidtke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Collective synthesis of natural products by means of organocascade catalysis

(2011) Spencer B. Jones et al.   NATURE

How were new medicines discovered?

(2011) David C. Swinney et al.   NATURE REVIEWS DRUG DISCOVERY

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

(2011) Paul D. Leeson 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

Mechanism of the hydrophobic effect in the biomolecular recognition of arylsulfonamides by carbonic anhydrase

(2011) P. W. Snyder et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Extent of enthalpy-entropy compensation in protein-ligand interactions

(2011) Tjelvar S. G. Olsson et al.   PROTEIN SCIENCE

An assessment of R&D productivity in the pharmaceutical industry

(2011) Nicola Dimitri   TRENDS IN PHARMACOLOGICAL SCIENCES

Intramolecular hydrogen bonding to improve membrane permeability and absorption in beyond rule of five chemical space

(2011) Alexander Alex et al.   MedChemComm

Molecular obesity, potency and other addictions in drug discovery

(2011) Michael M. Hann   MedChemComm

Thermodynamics of Ligand Binding and Efficiency

(2011) Charles H. Reynolds et al.   ACS Medicinal Chemistry Letters

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

Thermodynamics guided lead discovery and optimization

(2010) György G. Ferenczy et al.   DRUG DISCOVERY TODAY

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

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

Drug efficiency: a new concept to guide lead optimization programs towards the selection of better clinical candidates

(2010) Simone Braggio et al.   Expert Opinion on Drug Discovery

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

Congeneric but Still Distinct: How Closely Related Trypsin Ligands Exhibit Different Thermodynamic and Structural Properties

(2010) Tobias Brandt et al.   JOURNAL OF MOLECULAR BIOLOGY

The Developability Classification System: Application of Biopharmaceutics Concepts to Formulation Development

(2010) James M. Butler et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

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

(2009) Christian Tyrchan 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

Simple Size-Independent Measure of Ligand Efficiency

(2009) J. Willem M. Nissink   Journal of Chemical Information and Modeling

Heteroaromatic Rings of the Future

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

The rise of fragment-based drug discovery

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

Adding calorimetric data to decision making in lead discovery: a hot tip

(2009) John E. Ladbury et al.   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

Two ‘Golden Ratio’ indices in fragment-based drug discovery

(2008) Masaya Orita et al.   DRUG DISCOVERY TODAY

A structural biology view of target drugability

(2008) Ursula Egner et al.   Expert Opinion on Drug Discovery

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

(2008) Charles H. Reynolds 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

The Thermodynamics of Protein–Ligand Interaction and Solvation: Insights for Ligand Design

(2008) Tjelvar S.G. Olsson et al.   JOURNAL OF MOLECULAR BIOLOGY

Calculation of Molecular Lipophilicity: State-of-the-Art and Comparison of LogP Methods on more than 96,000 Compounds

(2008) Raimund Mannhold et al.   JOURNAL OF PHARMACEUTICAL SCIENCES