The nature of ligand efficiency

Mapping the Efficiency and Physicochemical Trajectories of Successful Optimizations

(2018) Robert J. Young et al.   JOURNAL OF MEDICINAL CHEMISTRY

Current perspectives in fragment-based lead discovery (FBLD)

(2017) Bas Lamoree et al.   Essays in Biochemistry

Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective

(2017) Maria Maddalena Cavalluzzi et al.   Expert Opinion on Drug Discovery

Group Additivity in Ligand Binding Affinity: An Alternative Approach to Ligand Efficiency

(2017) Charles H. Reynolds et al.   Journal of Chemical Information and Modeling

Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

(2017) Zoe Cournia et al.   Journal of Chemical Information and Modeling

The influence of hydrogen bonding on partition coefficients

(2017) Nádia Melo Borges et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fragment-to-Lead Medicinal Chemistry Publications in 2016

(2017) Christopher N. Johnson et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Nothing Boosts Affinity: Hydrophobic Ligand Binding to the Virtually Vacated S1′ Pocket of Thermolysin

(2017) Stefan G. Krimmer et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Beware of ligand efficiency (LE): understanding LE data in modeling structure-activity and structure-economy relationships

(2017) Jaroslaw Polanski et al.   Journal of Cheminformatics

Improving Drug Design: An Update on Recent Applications of Efficiency Metrics, Strategies for Replacing Problematic Elements, and Compounds in Nontraditional Drug Space

(2016) Nicholas A. Meanwell   CHEMICAL RESEARCH IN TOXICOLOGY

Debunking the Idea that Ligand Efficiency Indices Are Superior to pIC50 as QSAR Activities

(2016) Robert P. Sheridan   Journal of Chemical Information and Modeling

Design Principles for Fragment Libraries: Maximizing the Value of Learnings from Pharma Fragment-Based Drug Discovery (FBDD) Programs for Use in Academia

(2016) György M. Keserű et al.   JOURNAL OF MEDICINAL CHEMISTRY

Elucidation of Nonadditive Effects in Protein–Ligand Binding Energies: Thrombin as a Case Study

(2016) Gaetano Calabrò et al.   JOURNAL OF PHYSICAL CHEMISTRY B

Twenty years on: the impact of fragments on drug discovery

(2016) Daniel A. Erlanson et al.   NATURE REVIEWS DRUG DISCOVERY

Molecular Recognition in Chemical and Biological Systems

(2015) Elke Persch et al.   ANGEWANDTE CHEMIE-INTERNATIONAL EDITION

Ligand efficiency metrics: why all the fuss?

(2015) Charles H Reynolds   Future Medicinal Chemistry

Strong Nonadditivity as a Key Structure–Activity Relationship Feature: Distinguishing Structural Changes from Assay Artifacts

(2015) Christian Kramer et al.   Journal of Chemical Information and Modeling

Quantifying, Visualizing, and Monitoring Lead Optimization

(2015) Andrew T. Maynard et al.   JOURNAL OF MEDICINAL CHEMISTRY

How Beyond Rule of 5 Drugs and Clinical Candidates Bind to Their Targets

(2015) Bradley C. Doak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Property Design: Does Everyone Get It?

(2015) Paul D. Leeson et al.   ACS Medicinal Chemistry Letters

Ligand efficiency metrics considered harmful

(2014) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The role of ligand efficiency metrics in drug discovery

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

Validity of Ligand Efficiency Metrics

(2014) Christopher W. Murray et al.   ACS Medicinal Chemistry Letters

Setting expectations in molecular optimizations: Strengths and limitations of commonly used composite parameters

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

Inflation of correlation in the pursuit of drug-likeness

(2013) Peter W. Kenny et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Rapid Measurement of Intracellular Unbound Drug Concentrations

(2013) André Mateus et al.   MOLECULAR PHARMACEUTICS

Chemical predictive modelling to improve compound quality

(2013) John G. Cumming et al.   NATURE REVIEWS DRUG DISCOVERY

Fragment-Based Approaches in Drug Discovery and Chemical Biology

(2012) Duncan E. Scott et al.   BIOCHEMISTRY

Water Makes the Difference: Rearrangement of Water Solvation Layer Triggers Non-additivity of Functional Group Contributions in Protein-Ligand Binding

(2012) Adam Biela et al.   ChemMedChem

Exploring Activity Cliffs in Medicinal Chemistry

(2012) Dagmar Stumpfe et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Alchemical free energy methods for drug discovery: progress and challenges

(2011) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

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

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

A Small Nonrule of 3 Compatible Fragment Library Provides High Hit Rate of Endothiapepsin Crystal Structures with Various Fragment Chemotypes

(2011) Helene Köster et al.   JOURNAL OF MEDICINAL CHEMISTRY

Synopsis of Some Recent Tactical Application of Bioisosteres in Drug Design

(2011) Nicholas A. Meanwell   JOURNAL OF MEDICINAL CHEMISTRY

Robust Central Reduction of Amyloid-  in Humans with an Orally Available, Non-Peptidic  -Secretase Inhibitor

(2011) P. C. May et al.   JOURNAL OF NEUROSCIENCE

Ligand efficiency indices for an effective mapping of chemico-biological space: the concept of an atlas-like representation

(2010) Cele Abad-Zapatero et al.   DRUG DISCOVERY TODAY

Can One Take the Logarithm or the Sine of a Dimensioned Quantity or a Unit? Dimensional Analysis Involving Transcendental Functions

(2010) Chérif F. Matta et al.   JOURNAL OF CHEMICAL EDUCATION

Fragment-Based Drug Discovery Applied to Hsp90. Discovery of Two Lead Series with High Ligand Efficiency

(2010) Christopher W. Murray et al.   JOURNAL OF MEDICINAL CHEMISTRY

Molecular Shape and Medicinal Chemistry: A Perspective

(2010) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY

A Medicinal Chemist’s Guide to Molecular Interactions

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

Non-additivity of Functional Group Contributions in Protein–Ligand Binding: A Comprehensive Study by Crystallography and Isothermal Titration Calorimetry

(2010) Bernhard Baum et al.   JOURNAL OF MOLECULAR BIOLOGY

Rapid assessment of a novel series of selective CB2 agonists using parallel synthesis protocols: A Lipophilic Efficiency (LipE) analysis

(2009) Thomas Ryckmans et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Theory of Free Energy and Entropy in Noncovalent Binding

(2009) Huan-Xiang Zhou et al.   CHEMICAL REVIEWS

Design of compound libraries for fragment screening

(2009) Niklas Blomberg et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Matched molecular pair analysis of activity and properties of glycogen phosphorylase inhibitors

(2008) Alan M. Birch et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Antibacterial alkoxybenzamide inhibitors of the essential bacterial cell division protein FtsZ

(2008) Lloyd G. Czaplewski et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Group Efficiency: A Guideline for Hits-to-Leads Chemistry

(2008) Marcel L. Verdonk et al.   ChemMedChem

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

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

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