Thermodynamic Proxies to Compensate for Biases in Drug Discovery Methods

Is there a link between selectivity and binding thermodynamics profiles?

(2015) Ákos Tarcsay et al.   DRUG DISCOVERY TODAY

Open Source Bayesian Models. 1. Application to ADME/Tox and Drug Discovery Datasets

(2015) Alex M. Clark et al.   Journal of Chemical Information and Modeling

Applying thermodynamic profiling in lead finding and optimization

(2015) Gerhard Klebe   NATURE REVIEWS DRUG DISCOVERY

Genome Editing-Enabled HTS Assays Expand Drug Target Pathways for Charcot–Marie–Tooth Disease

(2014) James Inglese et al.   ACS Chemical Biology

Applications of structure-based design to antibacterial drug discovery

(2014) Ricky Cain et al.   BIOORGANIC CHEMISTRY

The Use of Thermodynamic and Kinetic Data in Drug Discovery: Decisive Insight or Increasing the Puzzlement?

(2014) Gerhard Klebe   ChemMedChem

The Importance of Hydration Thermodynamics in Fragment-to-Lead Optimization

(2014) Osamu Ichihara et al.   ChemMedChem

Seeding Collaborations to Advance Kinase Science with the GSK Published Kinase Inhibitor Set (PKIS)

(2014) David Drewry et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

The ChEMBL database: a taster for medicinal chemists

(2014) George Papadatos et al.   Future Medicinal Chemistry

Making Sense of Large-Scale Kinase Inhibitor Bioactivity Data Sets: A Comparative and Integrative Analysis

(2014) Jing Tang et al.   Journal of Chemical Information and Modeling

Ligand efficiency metrics considered harmful

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

In Silico Derived Small Molecules Bind the Filovirus VP35 Protein and Inhibit Its Polymerase Cofactor Activity

(2014) Craig S. Brown et al.   JOURNAL OF MOLECULAR BIOLOGY

Chemistry: Chemical con artists foil drug discovery

(2014) Jonathan Baell et al.   NATURE

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

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

Learning from our mistakes: The ‘unknown knowns’ in fragment screening

(2013) Ben J. Davis et al.   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

Fueling Open-Source Drug Discovery: 177 Small-Molecule Leads against Tuberculosis

(2013) Lluís Ballell et al.   ChemMedChem

Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

(2013) Ivani Pauli et al.   Journal of Chemical Information and Modeling

Computation of Binding Energies Including Their Enthalpy and Entropy Components for Protein–Ligand Complexes Using Support Vector Machines

(2013) Chaitanya A. K. Koppisetty et al.   Journal of Chemical Information and Modeling

Combining Computational Methods for Hit to Lead Optimization in Mycobacterium Tuberculosis Drug Discovery

(2013) Sean Ekins et al.   PHARMACEUTICAL RESEARCH

Dispensing Processes Impact Apparent Biological Activity as Determined by Computational and Statistical Analyses

(2013) Sean Ekins et al.   PLoS One

CURRENT PROGRESS IN STRUCTURE-BASED RATIONAL DRUG DESIGN MARKS A NEW MINDSET IN DRUG DISCOVERY

(2013) Valère Lounnas et al.   Computational and Structural Biotechnology Journal

Identification of Drug Modulators Targeting Gene-Dosage Disease CMT1A

(2012) Sung-Wook Jang et al.   ACS Chemical Biology

Extreme Entropy–Enthalpy Compensation in a Drug-Resistant Variant of HIV-1 Protease

(2012) Nancy M. King et al.   ACS Chemical Biology

Rules for Identifying Potentially Reactive or Promiscuous Compounds

(2012) Robert F. Bruns 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

Structure-based drug design to augment hit discovery

(2011) Subha Kalyaanamoorthy et al.   DRUG DISCOVERY TODAY

A Simple Algorithm for Fitting a Gaussian Function [DSP Tips and Tricks]

(2011) Hongwei Guo   IEEE SIGNAL PROCESSING MAGAZINE

PHOENIX: A Scoring Function for Affinity Prediction Derived Using High-Resolution Crystal Structures and Calorimetry Measurements

(2011) Yat T. Tang et al.   Journal of Chemical Information and Modeling

Comprehensive analysis of kinase inhibitor selectivity

(2011) Mindy I Davis et al.   NATURE BIOTECHNOLOGY

Navigating the kinome

(2011) James T Metz et al.   Nature Chemical Biology

Impact of high-throughput screening in biomedical research

(2011) Ricardo Macarron et al.   NATURE REVIEWS DRUG DISCOVERY

High throughput screening of a library based on kinase inhibitor scaffolds against Mycobacterium tuberculosis H37Rv

(2011) Robert C. Reynolds et al.   TUBERCULOSIS

Structural biology in fragment-based drug design

(2010) Christopher W Murray et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Evolving molecules using multi-objective optimization: applying to ADME/Tox

(2010) Sean Ekins et al.   DRUG DISCOVERY TODAY

Thermodynamics guided lead discovery and optimization

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

New Substructure Filters for Removal of Pan Assay Interference Compounds (PAINS) from Screening Libraries and for Their Exclusion in Bioassays

(2010) Jonathan B. Baell et al.   JOURNAL OF MEDICINAL CHEMISTRY

A collaborative database and computational models for tuberculosis drug discovery

(2010) Sean Ekins et al.   Molecular BioSystems

A Thermodynamic Approach to the Affinity Optimization of Drug Candidates

(2009) Ernesto Freire   Chemical Biology & Drug Design

Antituberculosis activity of the molecular libraries screening center network library

(2009) Joseph A. Maddry et al.   TUBERCULOSIS

High-throughput screening for inhibitors of Mycobacterium tuberculosis H37Rv

(2009) Subramaniam Ananthan et al.   TUBERCULOSIS

Drug Discovery for Schistosomiasis: Hit and Lead Compounds Identified in a Library of Known Drugs by Medium-Throughput Phenotypic Screening

(2009) Maha-Hamadien Abdulla et al.   PLoS Neglected Tropical Diseases

High Content Screening Identifies Decaprenyl-Phosphoribose 2′ Epimerase as a Target for Intracellular Antimycobacterial Inhibitors

(2009) Thierry Christophe et al.   PLoS Pathogens

Massively Parallel Screening of the Receptorome

(2008) Niels Jensen et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

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

(2008) E FREIRE   DRUG DISCOVERY TODAY

Ligand efficiency and fragment-based drug discovery

(2008) Scott D. Bembenek et al.   DRUG DISCOVERY TODAY

Structure-based Ligand Design and the Promise Held for Antiprotozoan Drug Discovery

(2008) William N. Hunter   JOURNAL OF BIOLOGICAL CHEMISTRY

Ligand Binding Efficiency: Trends, Physical Basis, and Implications

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