Biophysics: for HTS hit validation, chemical lead optimization, and beyond

The allosteric inhibitor ABL001 enables dual targeting of BCR–ABL1

(2017) Andrew A. Wylie et al.   NATURE

Discovery and Characterization of Allosteric WNK Kinase Inhibitors

(2016) Ken Yamada et al.   ACS Chemical Biology

Six Biophysical Screening Methods Miss a Large Proportion of Crystallographically Discovered Fragment Hits: A Case Study

(2016) Johannes Schiebel et al.   ACS Chemical Biology

Solution NMR Spectroscopy for the Study of Enzyme Allostery

(2016) George P. Lisi et al.   CHEMICAL REVIEWS

Advances in NMR Methods To Map Allosteric Sites: From Models to Translation

(2016) Stephen Boulton et al.   CHEMICAL REVIEWS

Fragment-based Drug Discovery: Lessons and Outlook . Edited by Daniel A. Erlanson and Wolfgang Jahnke; Series Editors: Raimund Mannhold, Hugo Kubinyi, and Gerd Folkers

(2016) David Rees   ChemMedChem

Integrating biophysics with HTS-driven drug discovery projects

(2016) Rutger H.A. Folmer   DRUG DISCOVERY TODAY

Design and synthesis of N -(5-chloro-2,4-dihydroxybenzoyl)-( R )-1,2,3,4-tetrahydroisoquinoline-3-carboxamides as novel Hsp90 inhibitors

(2016) Chuanpeng Liang et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

New drug design with covalent modifiers

(2016) Adebayo A Adeniyi et al.   Expert Opinion on Drug Discovery

Chemical Space of DNA-Encoded Libraries

(2016) Raphael M. Franzini et al.   JOURNAL OF MEDICINAL CHEMISTRY

DNA tags help the hunt for drugs

(2016) Asher Mullard   NATURE

Allosteric inhibition of SHP2 phosphatase inhibits cancers driven by receptor tyrosine kinases

(2016) Ying-Nan P. Chen et al.   NATURE

Biophysics in drug discovery: impact, challenges and opportunities

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

Twenty years on: the impact of fragments on drug discovery

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

Using surface plasmon resonance spectroscopy to characterize the inhibition of NGF-p75NTR and proNGF-p75NTR interactions by small molecule inhibitors

(2016) Kristen S.A. Sheffield et al.   PHARMACOLOGICAL RESEARCH

Covalent tethering of fragments for covalent probe discovery

(2016) Stefan G. Kathman et al.   MedChemComm

CETSA screening identifies known and novel thymidylate synthase inhibitors and slow intracellular activation of 5-fluorouracil

(2016) Helena Almqvist et al.   Nature Communications

A fragment-based approach applied to a highly flexible target: Insights and challenges towards the inhibition of HSP70 isoforms

(2016) Alan M. Jones et al.   Scientific Reports

Protein Conformational Changes Are Detected and Resolved Site Specifically by Second-Harmonic Generation

(2015) Ben Moree et al.   BIOPHYSICAL JOURNAL

Novel selection methods for DNA-encoded chemical libraries

(2015) Alix I Chan et al.   CURRENT OPINION IN CHEMICAL BIOLOGY

The resurgence of phenotypic screening in drug discovery and development

(2015) Bridget K. Wagner   Expert Opinion on Drug Discovery

Small Molecules Detected by Second-Harmonic Generation Modulate the Conformation of Monomeric α-Synuclein and Reduce Its Aggregation in Cells

(2015) Ben Moree et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

The Crystal Structure of Cancer Osaka Thyroid Kinase Reveals an Unexpected Kinase Domain Fold

(2015) Sascha Gutmann et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Elucidation of direct competition and allosteric modulation of small-molecular-weight protein ligands using surface plasmon resonance methods

(2015) Walter Huber et al.   JOURNAL OF MOLECULAR RECOGNITION

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

(2015) Sonia Vega et al.   METHODS

Single-experiment displacement assay for quantifying high-affinity binding by isothermal titration calorimetry

(2015) Georg Krainer et al.   METHODS

Synthesis, Antiviral Bioactivity of Novel 4-Thioquinazoline Derivatives Containing Chalcone Moiety

(2015) Zhihua Wan et al.   MOLECULES

Molecular blueprint of allosteric binding sites in a homologue of the agonist-binding domain of the α7 nicotinic acetylcholine receptor

(2015) Radovan Spurny et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Developing predictive assays: The phenotypic screening “rule of 3”

(2015) Fabien Vincent et al.   Science Translational Medicine

Solution-Based Indirect Affinity Selection Mass Spectrometry—A General Tool For High-Throughput Screening Of Pharmaceutical Compound Libraries

(2014) Thomas N. O’Connell et al.   ANALYTICAL CHEMISTRY

Novel approaches for targeting kinases: allosteric inhibition, allosteric activation and pseudokinases

(2014) Sandra W Cowan-Jacob et al.   Future Medicinal Chemistry

A Fragment-Based Method to Discover Irreversible Covalent Inhibitors of Cysteine Proteases

(2014) Stefan G. Kathman et al.   JOURNAL OF MEDICINAL CHEMISTRY

A road map to evaluate the proteome-wide selectivity of covalent kinase inhibitors

(2014) Bryan R Lanning et al.   Nature Chemical Biology

The cellular thermal shift assay for evaluating drug target interactions in cells

(2014) Rozbeh Jafari et al.   Nature Protocols

Fragment screening by SPR and advanced application to GPCRs

(2014) Claire A. Shepherd et al.   PROGRESS IN BIOPHYSICS & MOLECULAR BIOLOGY

Tracking cancer drugs in living cells by thermal profiling of the proteome

(2014) M. M. Savitski et al.   SCIENCE

Ligand binding analysis and screening by chemical denaturation shift

(2013) Arne Schön et al.   ANALYTICAL BIOCHEMISTRY

Fragment Screening by Weak Affinity Chromatography: Comparison with Established Techniques for Screening against HSP90

(2013) Elinor Meiby et al.   ANALYTICAL CHEMISTRY

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

(2013) Ben J. Davis et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Developing Irreversible Inhibitors of the Protein Kinase Cysteinome

(2013) Qingsong Liu et al.   CHEMISTRY & BIOLOGY

Recent developments in the use of differential scanning fluorometry in protein and small molecule discovery and characterization

(2013) Anton Simeonov   Expert Opinion on Drug Discovery

Understanding allosteric and cooperative interactions in enzymes

(2013) Athel Cornish-Bowden   FEBS Journal

Quantification of free cysteines in membrane and soluble proteins using a fluorescent dye and thermal unfolding

(2013) Emma Branigan et al.   Nature Protocols

Integrated biophysical approach to fragment screening and validation for fragment-based lead discovery

(2013) H. L. Silvestre et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Covalent attachment of functionalized cardiolipin on a biosensor gold surface allows repetitive measurements of anticardiolipin antibodies in serum

(2012) Alice Schlichtiger et al.   ANALYTICAL AND BIOANALYTICAL CHEMISTRY

Differential Scanning Fluorometry Signatures as Indicators of Enzyme Inhibitor Mode of Action: Case Study of Glutathione S-Transferase

(2012) Wendy A. Lea et al.   PLoS One

Drugs for Allosteric Sites on Receptors

(2011) Cody J. Wenthur et al.   Annual Review of Pharmacology and Toxicology

NMR insights into protein allostery

(2011) Gregory Manley et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Thermal Denaturation Assays in Chemical Biology

(2011) Guillermo Senisterra et al.   ASSAY AND DRUG DEVELOPMENT TECHNOLOGIES

20 years of DNA-encoded chemical libraries

(2011) Luca Mannocci et al.   CHEMICAL COMMUNICATIONS

The resurgence of covalent drugs

(2011) Juswinder Singh et al.   NATURE REVIEWS DRUG DISCOVERY

Drug Discovery with DNA-Encoded Chemical Libraries

(2010) Fabian Buller et al.   BIOCONJUGATE CHEMISTRY

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

Binding or Bending: Distinction of Allosteric Abl Kinase Agonists from Antagonists by an NMR-Based Conformational Assay

(2010) Wolfgang Jahnke et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Emerging principles in protease-based drug discovery

(2010) Marcin Drag et al.   NATURE REVIEWS DRUG DISCOVERY

Assessing compound binding to the Eg5 motor domain using a thermal shift assay

(2009) Patricia A. McDonnell et al.   ANALYTICAL BIOCHEMISTRY

In Situ Monitoring of Conformational Changes of and Peptide Bindings to Calmodulin on a 27 MHz Quartz-Crystal Microbalance

(2009) Hiroyuki Furusawa et al.   ANALYTICAL CHEMISTRY

The structural basis of allosteric regulation in proteins

(2009) Roman A. Laskowski et al.   FEBS LETTERS

Promiscuous Aggregate-Based Inhibitors Promote Enzyme Unfolding

(2009) Kristin E. D. Coan et al.   JOURNAL OF MEDICINAL CHEMISTRY

High throughput methods of assessing protein stability and aggregation

(2008) Guillermo A. Senisterra et al.   Molecular BioSystems

Allosteric regulation and catalysis emerge via a common route

(2008) Nina M Goodey et al.   Nature Chemical Biology