Ligand efficiency metrics considered harmful

Alternative variables in drug discovery: promises and challenges

(2014) Cele Abad-Zapatero et al.   Future Medicinal Chemistry

Fragment-Based Lead Discovery and Design

(2014) Diane Joseph-McCarthy et al.   Journal of Chemical Information and Modeling

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

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

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

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

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

Lipophilic efficiency: the most important efficiency metric in medicinal chemistry

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

Automated molecule editing in molecular design

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

ClogPalk: a method for predicting alkane/water partition coefficient

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

Inflation of correlation in the pursuit of drug-likeness

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

A critical assessment of modeling safety-related drug attrition

(2013) Daniel Muthas et al.   MedChemComm

Improving the Plausibility of Success with Inefficient Metrics

(2013) Michael D. Shultz   ACS Medicinal Chemistry Letters

The significance of acid/base properties in drug discovery

(2012) David T. Manallack et al.   CHEMICAL SOCIETY REVIEWS

Biophysical Limits of Protein–Ligand Binding

(2012) Richard D. Smith et al.   Journal of Chemical Information and Modeling

Impact of Lipophilic Efficiency on Compound Quality

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

Exploring Activity Cliffs in Medicinal Chemistry

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

In Vitro Measurement of Drug Efficiency Index to Aid Early Lead Optimization

(2012) Klara Valko et al.   JOURNAL OF PHARMACEUTICAL SCIENCES

Molecular conformations, interactions, and properties associated with drug efficiency and clinical performance among VEGFR TK inhibitors

(2012) M. McTigue et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Kinetic efficiency: the missing metric for enhancing compound quality?

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

Assessing the lipophilicity of fragments and early hits

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

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

A Medicinal Chemist’s Guide to Molecular Interactions

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

QSAR Analysis Involving Assay Results Which are only Known to be Greater Than, or Less Than Some Cut-off Limit

(2010) Peter Lind   Molecular Informatics

Best Practices for QSAR Model Development, Validation, and Exploitation

(2010) Alexander Tropsha   Molecular Informatics

The effect of plasma protein binding on in vivo efficacy: misconceptions in drug discovery

(2010) Dennis A. Smith et al.   NATURE REVIEWS DRUG DISCOVERY

Dihydropyrazolopyrimidines containing benzimidazoles as KV1.5 potassium channel antagonists

(2009) John Lloyd et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

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

Hydrogen Bonding, Electrostatic Potential, and Molecular Design

(2009) Peter W. Kenny   Journal of Chemical Information and Modeling

Design of compound libraries for fragment screening

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

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

(2008) Marcel L. Verdonk et al.   ChemMedChem

Structure−Activity Landscape Index:  Identifying and Quantifying Activity Cliffs

(2008) Rajarshi Guha et al.   Journal of Chemical Information and Modeling

Structural pairwise comparisons of HLM stability of phenyl derivatives: Introduction of the Pfizer metabolism index (PMI) and metabolism-lipophilicity efficiency (MLE)

(2008) Mark L. Lewis et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Recent Developments in Fragment-Based Drug Discovery

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

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