A look at ligand binding thermodynamics in drug discovery

Enthalpy screen of drug candidates

(2016) Arne Schön et al.   ANALYTICAL BIOCHEMISTRY

Intrinsic thermodynamics of inhibitor binding to human carbonic anhydrase IX

(2016) Vaida Linkuvienė et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

On the link between conformational changes, ligand binding and heat capacity

(2016) S. Vega et al.   BIOCHIMICA ET BIOPHYSICA ACTA-GENERAL SUBJECTS

Biophysics in drug discovery: impact, challenges and opportunities

(2016) Jean-Paul Renaud et al.   NATURE REVIEWS DRUG DISCOVERY

Structure and Functional Characterization of Human Aspartate Transcarbamoylase, the Target of the Anti-tumoral Drug PALA

(2016) Alba Ruiz-Ramos et al.   STRUCTURE

Is there a link between selectivity and binding thermodynamics profiles?

(2015) Ákos Tarcsay et al.   DRUG DISCOVERY TODAY

Ligand Binding Thermodynamics in Drug Discovery: Still a Hot Tip?

(2015) Stefan Geschwindner et al.   JOURNAL OF MEDICINAL CHEMISTRY

Enthalpic Forces Correlate with the Selectivity of Transthyretin-Stabilizing Ligands in Human Plasma

(2015) Irina Iakovleva et al.   JOURNAL OF MEDICINAL CHEMISTRY

A unified framework based on the binding polynomial for characterizing biological systems by isothermal titration calorimetry

(2015) Sonia Vega et al.   METHODS

Applying thermodynamic profiling in lead finding and optimization

(2015) Gerhard Klebe   NATURE REVIEWS DRUG DISCOVERY

The drug–target residence time model: a 10-year retrospective

(2015) Robert A. Copeland   NATURE REVIEWS DRUG DISCOVERY

Structure-Based Design, Synthesis and Validation of CD4-Mimetic Small Molecule Inhibitors of HIV-1 Entry: Conversion of a Viral Entry Agonist to an Antagonist

(2014) Joel R. Courter et al.   ACCOUNTS OF CHEMICAL RESEARCH

The role of ligand efficiency metrics in drug discovery

(2014) Andrew L. Hopkins et al.   NATURE REVIEWS DRUG DISCOVERY

Correlating Structure and Energetics in Protein-Ligand Interactions: Paradigms and Paradoxes

(2013) Stephen F. Martin et al.   Annual Review of Biochemistry

Entropy-Enthalpy Compensation: Role and Ramifications in Biomolecular Ligand Recognition and Design

(2013) John D. Chodera et al.   Annual Review of Biophysics

The thermodynamic basis for the use of lipophilic efficiency (LipE) in enthalpic optimizations

(2013) Michael D. Shultz   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Thermodynamic Evaluation of the Binding of Bisphosphonates to Human Farnesyl Pyrophosphate Synthase

(2013) Yuko Kawasaki et al.   CHEMICAL & PHARMACEUTICAL BULLETIN

Lipophilic efficiency: the most important efficiency metric in medicinal chemistry

(2013) Kevin D Freeman-Cook et al.   Future Medicinal Chemistry

Contributions of Molecular Properties to Drug Promiscuity

(2013) Ákos Tarcsay et al.   JOURNAL OF MEDICINAL CHEMISTRY

Water Networks Contribute to Enthalpy/Entropy Compensation in Protein–Ligand Binding

(2013) Benjamin Breiten et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Optimization of CD4/gp120 Inhibitors by Thermodynamic-Guided Alanine-Scanning Mutagenesis

(2012) Yingyun Liu et al.   Chemical Biology & Drug Design

The dark energy of proteins comes to light: conformational entropy and its role in protein function revealed by NMR relaxation

(2012) A Joshua Wand   CURRENT OPINION IN STRUCTURAL BIOLOGY

Thermodynamic studies for drug design and screening

(2012) Nichola C Garbett et al.   Expert Opinion on Drug Discovery

The influence of lipophilicity in drug discovery and design

(2012) John A Arnott et al.   Expert Opinion on Drug Discovery

Interfacial water molecules in SH3 interactions: Getting the full picture on polyproline recognition by protein-protein interaction domains

(2012) Ana Zafra-Ruano et al.   FEBS LETTERS

Impact of Lipophilic Efficiency on Compound Quality

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

Entropy-enthalpy transduction caused by conformational shifts can obscure the forces driving protein-ligand binding

(2012) A. T. Fenley et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Systematic errors in isothermal titration calorimetry: Concentrations and baselines

(2011) Joel Tellinghuisen et al.   ANALYTICAL BIOCHEMISTRY

Kinetic efficiency: the missing metric for enhancing compound quality?

(2011) Geoffrey A. Holdgate et al.   DRUG DISCOVERY TODAY

Finding a better path to drug selectivity

(2011) Yuko Kawasaki et al.   DRUG DISCOVERY TODAY

Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis

(2011) Ewald Edink et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Probing the links between in vitro potency, ADMET and physicochemical parameters

(2011) M. Paul Gleeson et al.   NATURE REVIEWS DRUG DISCOVERY

Extent of enthalpy-entropy compensation in protein-ligand interactions

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

Some Binding-Related Drug Properties are Dependent on Thermodynamic Signature

(2010) Arne Schön et al.   Chemical Biology & Drug Design

Thermodynamics guided lead discovery and optimization

(2010) György G. Ferenczy 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

A Medicinal Chemist’s Guide to Molecular Interactions

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

Identification and characterization of the lipid-binding property of GrlR, a locus of enterocyte effacement regulator

(2009) Chacko Jobichen et al.   BIOCHEMICAL JOURNAL

Binding thermodynamics at the human cannabinoid CB1 and CB2 receptors

(2009) Stefania Merighi et al.   BIOCHEMICAL PHARMACOLOGY

A Thermodynamic Approach to the Affinity Optimization of Drug Candidates

(2009) Ernesto Freire   Chemical Biology & Drug Design

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

Calorimetry and Thermodynamics in Drug Design

(2008) Jonathan B. Chaires   Annual Review of Biophysics

Physiochemical drug properties associated with in vivo toxicological outcomes

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

Do enthalpy and entropy distinguish first in class from best in class?

(2008) E FREIRE   DRUG DISCOVERY TODAY

Isothermal titration calorimetry at very low c

(2007) Joel Tellinghuisen   ANALYTICAL BIOCHEMISTRY