Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective
Published 2017 View Full Article
- Home
- Publications
- Publication Search
- Publication Details
Title
Ligand efficiency metrics in drug discovery: the pros and cons from a practical perspective
Authors
Keywords
-
Journal
Expert Opinion on Drug Discovery
Volume 12, Issue 11, Pages 1087-1104
Publisher
Informa UK Limited
Online
2017-08-17
DOI
10.1080/17460441.2017.1365056
References
Ask authors/readers for more resources
Related references
Note: Only part of the references are listed.- Increased sodium channel use-dependent inhibition by a new potent analogue of tocainide greatly enhances in vivo antimyotonic activity
- (2017) Michela De Bellis et al. NEUROPHARMACOLOGY
- Structure-Based Design of ASK1 Inhibitors as Potential Agents for Heart Failure
- (2017) Marion Lanier et al. ACS Medicinal Chemistry Letters
- Design, discovery, modelling, synthesis, and biological evaluation of novel and small, low toxicity s-triazine derivatives as HIV-1 non-nucleoside reverse transcriptase inhibitors
- (2016) Birgit Viira et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Synthesis and optimization of N -heterocyclic pyridinones as catechol- O -methyltransferase (COMT) inhibitors
- (2016) Zhijian Zhao et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- 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
- Ligand Specific Efficiency (LSE) Index for PET Tracer Optimization
- (2016) Yves P. Auberson et al. ChemMedChem
- Recent Trends in the Discovery of Small Molecule Blockers of Sodium Channels
- (2016) Roberta Gualdani et al. CURRENT MEDICINAL CHEMISTRY
- A new paradigm for navigating compound property related drug attrition
- (2016) Patrick Barton et al. DRUG DISCOVERY TODAY
- CERAPP: Collaborative Estrogen Receptor Activity Prediction Project
- (2016) Kamel Mansouri et al. ENVIRONMENTAL HEALTH PERSPECTIVES
- Debunking the Idea that Ligand Efficiency Indices Are Superior to pIC50 as QSAR Activities
- (2016) Robert P. Sheridan Journal of Chemical Information and Modeling
- Benchmarking the Predictive Power of Ligand Efficiency Indices in QSAR
- (2016) Isidro Cortes-Ciriano Journal of Chemical Information and Modeling
- Innovation in the pharmaceutical industry: New estimates of R&D costs
- (2016) Joseph A. DiMasi et al. JOURNAL OF HEALTH ECONOMICS
- Quantitative Assessment of the Impact of Fluorine Substitution on P-Glycoprotein (P-gp) Mediated Efflux, Permeability, Lipophilicity, and Metabolic Stability
- (2016) Martin Pettersson et al. JOURNAL OF MEDICINAL CHEMISTRY
- The Chemistry and Pharmacology of Citrus Limonoids
- (2016) Roberta Gualdani et al. MOLECULES
- Optimization of Novel Aza-benzimidazolone mGluR2 PAMs with Respect to LLE and PK Properties and Mitigation of CYP TDI
- (2016) Joseph E. Pero et al. ACS Medicinal Chemistry Letters
- Discovery and resupply of pharmacologically active plant-derived natural products: A review
- (2015) Atanas G. Atanasov et al. BIOTECHNOLOGY ADVANCES
- Optimization of Inhibitors ofMycobacterium tuberculosisPantothenate Synthetase Based on Group Efficiency Analysis
- (2015) Alvin W. Hung et al. ChemMedChem
- Design, synthesis and evaluation of new GEQ derivatives as inhibitors of InhA enzyme and Mycobacterium tuberculosis growth
- (2015) Aurélien Chollet et al. EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY
- Docking-based classification models for exploratory toxicology studies on high-quality estrogenic experimental data
- (2015) Daniela Trisciuzzi et al. Future Medicinal Chemistry
- Ligand Binding Thermodynamics in Drug Discovery: Still a Hot Tip?
- (2015) Stefan Geschwindner et al. JOURNAL OF MEDICINAL CHEMISTRY
- Discovery of CREBBP Bromodomain Inhibitors by High-Throughput Docking and Hit Optimization Guided by Molecular Dynamics
- (2015) Min Xu et al. JOURNAL OF MEDICINAL CHEMISTRY
- Discovery of new human epidermal growth factor receptor-2 (HER2) inhibitors for potential use as anticancer agents via ligand-based pharmacophore modeling
- (2015) Hiba Zalloum et al. JOURNAL OF MOLECULAR GRAPHICS & MODELLING
- The $2.6 Billion Pill — Methodologic and Policy Considerations
- (2015) Jerry Avorn NEW ENGLAND JOURNAL OF MEDICINE
- The Cost of Drug Development
- (2015) Joseph A. DiMasi et al. NEW ENGLAND JOURNAL OF MEDICINE
- Hot spot-based design of small-molecule inhibitors for protein–protein interactions
- (2014) Wenxing Guo et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- REACH and in silico methods: an attractive opportunity for medicinal chemists
- (2014) Orazio Nicolotti et al. DRUG DISCOVERY TODAY
- Finding the rules for successful drug optimisation
- (2014) Iskander Yusof et al. DRUG DISCOVERY TODAY
- Alternative variables in drug discovery: promises and challenges
- (2014) Cele Abad-Zapatero et al. Future Medicinal Chemistry
- A Prospective Method To Guide Small Molecule Drug Design
- (2014) Alan T. Johnson JOURNAL OF CHEMICAL EDUCATION
- Ligand Efficiency-Based Support Vector Regression Models for Predicting Bioactivities of Ligands to Drug Target Proteins
- (2014) Nobuyoshi Sugaya Journal of Chemical Information and Modeling
- Ligand efficiency metrics considered harmful
- (2014) Peter W. Kenny et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- N-Aryl-2,6-dimethylbenzamides, a New Generation of Tocainide Analogues as Blockers of Skeletal Muscle Voltage-Gated Sodium Channels
- (2014) Marilena Muraglia et al. JOURNAL OF MEDICINAL CHEMISTRY
- Rational Use of Plasma Protein and Tissue Binding Data in Drug Design
- (2014) Xingrong Liu et al. JOURNAL OF MEDICINAL CHEMISTRY
- The role of ligand efficiency metrics in drug discovery
- (2014) Andrew L. Hopkins et al. NATURE REVIEWS DRUG DISCOVERY
- Curing Chronic Hepatitis C — The Arc of a Medical Triumph
- (2014) Raymond T. Chung et al. NEW ENGLAND JOURNAL OF MEDICINE
- 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
- Considering the impact drug-like properties have on the chance of success
- (2013) Iskander Yusof et al. DRUG DISCOVERY TODAY
- The development speed paradox: can increasing development speed reduce R&D productivity?
- (2013) Dennis W. Lendrem et al. DRUG DISCOVERY TODAY
- Finding novel pharmaceuticals in the systems biology era using multiple effective drug targets, phenotypic screening and knowledge of transporters: where drug discovery went wrong and how to fix it
- (2013) Douglas B. Kell FEBS Journal
- Training Based on Ligand Efficiency Improves Prediction of Bioactivities of Ligands and Drug Target Proteins in a Machine Learning Approach
- (2013) Nobuyoshi Sugaya Journal of Chemical Information and Modeling
- Inflation of correlation in the pursuit of drug-likeness
- (2013) Peter W. Kenny et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- Sustainable Practices in Medicinal Chemistry: Current State and Future Directions
- (2013) Marian C. Bryan et al. JOURNAL OF MEDICINAL CHEMISTRY
- Evaluating the Differences in Cycloalkyl Ether Metabolism Using the Design Parameter “Lipophilic Metabolism Efficiency” (LipMetE) and a Matched Molecular Pairs Analysis
- (2013) Antonia F. Stepan et al. JOURNAL OF MEDICINAL CHEMISTRY
- Improving the Plausibility of Success with Inefficient Metrics
- (2013) Michael D. Shultz ACS Medicinal Chemistry Letters
- Molecular Property Filters Describing Pharmacokinetics and Drug Binding
- (2012) A. T. Garcia-Sosa et al. CURRENT MEDICINAL CHEMISTRY
- Methyl Effects on Protein–Ligand Binding
- (2012) Cheryl S. Leung 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
- Quantifying the chemical beauty of drugs
- (2012) G. Richard Bickerton et al. Nature Chemistry
- Escape from Flatland 2: complexity and promiscuity
- (2012) Frank Lovering MedChemComm
- Discovery of a Novel Chemotype of Tyrosine Kinase Inhibitors by Fragment-Based Docking and Molecular Dynamics
- (2012) Hongtao Zhao et al. ACS Medicinal Chemistry Letters
- 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
- Kinetic efficiency: the missing metric for enhancing compound quality?
- (2011) Geoffrey A. Holdgate 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
- Hypothesis driven drug design: improving quality and effectiveness of the design-make-test-analyse cycle
- (2011) Alleyn T. Plowright et al. DRUG DISCOVERY TODAY
- Strategies of multi-objective optimization in drug discovery and development
- (2011) Orazio Nicolotti et al. Expert Opinion on Drug Discovery
- Combined Approach Using Ligand Efficiency, Cross-Docking, and Antitarget Hits for Wild-Type and Drug-Resistant Y181C HIV-1 Reverse Transcriptase
- (2011) Alfonso T. García-Sosa et al. Journal of Chemical Information and Modeling
- Assessing the lipophilicity of fragments and early hits
- (2011) Paul N. Mortenson et al. JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN
- The influence of the 'organizational factor' on compound quality in drug discovery
- (2011) Paul D. Leeson et al. NATURE REVIEWS DRUG DISCOVERY
- The productivity crisis in pharmaceutical R&D
- (2011) Fabio Pammolli 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
- Searching for novel anti-myotonic agents: Pharmacophore requirement for use-dependent block of skeletal muscle sodium channels by N-benzylated cyclic derivatives of tocainide
- (2011) Annamaria De Luca et al. NEUROMUSCULAR DISORDERS
- Thermodynamics of Ligand Binding and Efficiency
- (2011) Charles H. Reynolds et al. ACS Medicinal Chemistry Letters
- 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
- Elaborate ligand-based pharmacophore exploration and QSAR analysis guide the synthesis of novel pyridinium-based potent β-secretase inhibitory leads
- (2010) Afaf Al-Nadaf et al. BIOORGANIC & MEDICINAL CHEMISTRY
- Evolving molecules using multi-objective optimization: applying to ADME/Tox
- (2010) Sean Ekins et al. DRUG DISCOVERY TODAY
- 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
- Pharmacophore modeling and applications in drug discovery: challenges and recent advances
- (2010) Sheng-Yong Yang 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
- 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
- SARANEA: A Freely Available Program To Mine Structure−Activity and Structure−Selectivity Relationship Information in Compound Data Sets
- (2010) Eugen Lounkine et al. Journal of Chemical Information and Modeling
- 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
- Best Practices for QSAR Model Development, Validation, and Exploitation
- (2010) Alexander Tropsha Molecular Informatics
- Impact of ion class and time on oral drug molecular properties
- (2010) Paul D. Leeson et al. MedChemComm
- Hydration Site Thermodynamics Explain SARs for Triazolylpurines Analogues Binding to the A2A Receptor
- (2010) Christopher Higgs et al. ACS Medicinal Chemistry Letters
- Discovery of Oxazolobenzimidazoles as Positive Allosteric Modulators for the mGluR2 Receptor
- (2010) Robert M. Garbaccio et al. ACS Medicinal Chemistry Letters
- Application of Fragment Growing and Fragment Linking to the Discovery of Inhibitors ofMycobacterium tuberculosisPantothenate Synthetase
- (2009) Alvin W. Hung et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Using the Golden Triangle to optimize clearance and oral absorption
- (2009) Ted W. Johnson et al. BIOORGANIC & MEDICINAL CHEMISTRY LETTERS
- 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
- Enhanced SAR Maps: Expanding the Data Rendering Capabilities of a Popular Medicinal Chemistry Tool
- (2009) Jeremy Kolpak et al. Journal of Chemical Information and Modeling
- Improving Quantitative Structure−Activity Relationships through Multiobjective Optimization
- (2009) Orazio Nicolotti et al. Journal of Chemical Information and Modeling
- Simple Size-Independent Measure of Ligand Efficiency
- (2009) J. Willem M. Nissink Journal of Chemical Information and Modeling
- Drug efficiency indices for improvement of molecular docking scoring functions
- (2009) Alfonso T. GarcÃa-Sosa et al. JOURNAL OF COMPUTATIONAL CHEMISTRY
- Escape from Flatland: Increasing Saturation as an Approach to Improving Clinical Success
- (2009) Frank Lovering et al. JOURNAL OF MEDICINAL CHEMISTRY
- 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
- Ligand efficiency and fragment-based drug discovery
- (2008) Scott D. Bembenek et al. DRUG DISCOVERY TODAY
- An Integrated Approach to Ligand- and Structure-Based Drug Design: Development and Application to a Series of Serine Protease Inhibitors
- (2008) Orazio Nicolotti 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
- Straightforward Recursive Partitioning Model for Discarding Insoluble Compounds in the Drug Discovery Process
- (2008) Claudia Lamanna et al. JOURNAL OF MEDICINAL CHEMISTRY
- 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
- 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
- Network pharmacology: the next paradigm in drug discovery
- (2008) Andrew L Hopkins Nature Chemical Biology
- Structure-based tailoring of compound libraries for high-throughput screening: Discovery of novel EphB4 kinase inhibitors
- (2008) Peter Kolb et al. PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS
Publish scientific posters with Peeref
Peeref publishes scientific posters from all research disciplines. Our Diamond Open Access policy means free access to content and no publication fees for authors.
Learn MoreCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now