Protein crystallography and fragment-based drug design

Regulation of Alternative Macrophage Activation by Galectin-3

(2014) A. C. MacKinnon et al.   JOURNAL OF IMMUNOLOGY

Advances in Personalized Targeted Treatment of Metastatic Melanoma and Non-Invasive Tumor Monitoring

(2013) Dragana Klinac et al.   Frontiers in Oncology

A practical study of the electron-density-map variance

(2012) Carmelo Giacovazzo et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Handling ligands withCoot

(2012) Judit É. Debreczeni et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Fragment-based discovery of hydroxy-indazole-carboxamides as novel small molecule inhibitors of Hsp90

(2012) Hans-Peter Buchstaller et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

β-D-Glucosyl Conjugates of Highly Potent Inhibitors of Blood Coagulation Factor Xa Bearing 2-Chorothiophene as a P1 Motif

(2012) Gianfranco Lopopolo et al.   ChemMedChem

Crystallization of Proteins at Ultralow Supersaturations Using Novel Three-Dimensional Nanotemplates

(2012) Umang V. Shah et al.   CRYSTAL GROWTH & DESIGN

Fragment-Based Screening by Protein Crystallography: Successes and Pitfalls

(2012) Zorik Chilingaryan et al.   INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES

Fragment-Based and Structure-Guided Discovery and Optimization of Rho Kinase Inhibitors

(2012) Rongshi Li et al.   JOURNAL OF MEDICINAL CHEMISTRY

Implications of Promiscuous Pim-1 Kinase Fragment Inhibitor Hydrophobic Interactions for Fragment-Based Drug Design

(2012) Andrew C. Good et al.   JOURNAL OF MEDICINAL CHEMISTRY

Design and Synthesis of Novel Lactate Dehydrogenase A Inhibitors by Fragment-Based Lead Generation

(2012) Richard A. Ward et al.   JOURNAL OF MEDICINAL CHEMISTRY

Improved count rate corrections for highest data quality with PILATUS detectors

(2012) P. Trueb et al.   JOURNAL OF SYNCHROTRON RADIATION

MxDCandMxLIVE: software for data acquisition, information management and remote access to macromolecular crystallography beamlines

(2012) Michel Fodje et al.   JOURNAL OF SYNCHROTRON RADIATION

Computational Discovery of Picomolar Qo Site Inhibitors of Cytochrome bc1 Complex

(2012) Ge-Fei Hao et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Vemurafenib: the first drug approved for BRAF-mutant cancer

(2012) Gideon Bollag et al.   NATURE REVIEWS DRUG DISCOVERY

Missing Fragments: Detecting Cooperative Binding in Fragment-Based Drug Design

(2012) Pramod C. Nair et al.   ACS Medicinal Chemistry Letters

Using SAD data inPhaser

(2011) Randy J. Read et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Vemurafenib (PLX4032): An Orally Available Inhibitor of Mutated BRAF for the Treatment of Metastatic Melanoma

(2011) Yasser Heakal et al.   ANNALS OF PHARMACOTHERAPY

The Carbohydrate-Binding Site in Galectin-3 Is Preorganized To Recognize a Sugarlike Framework of Oxygens: Ultra-High-Resolution Structures and Water Dynamics

(2011) Kadhirvel Saraboji et al.   BIOCHEMISTRY

Discovery of a potent and highly selective PDK1 inhibitor via fragment-based drug discovery

(2011) Daniel A. Erlanson et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Optimization of a pyrazole hit from FBDD into a novel series of indazoles as ketohexokinase inhibitors

(2011) Xuqing Zhang et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of a novel class of non-ATP site DFG-out state p38 inhibitors utilizing computationally assisted virtual fragment-based drug design (vFBDD)

(2011) Kristofer Moffett et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Experimental and Computational Active Site Mapping as a Starting Point to Fragment-Based Lead Discovery

(2011) Jürgen Behnen et al.   ChemMedChem

Novel Protein Crystal Growth Electrochemical Cell For Applications In X-ray Diffraction and Atomic Force Microscopy

(2011) Gabriela Gil-Alvaradejo et al.   CRYSTAL GROWTH & DESIGN

Direct production of carbamazepine–saccharin cocrystals from water/ethanol solvent mixtures by membrane-based crystallization technology

(2011) Gianluca Di Profio et al.   CRYSTENGCOMM

The role of fragment-based and computational methods in polypharmacology

(2011) Giovanni Bottegoni et al.   DRUG DISCOVERY TODAY

Emerging role of surface plasmon resonance in fragment-based drug discovery

(2011) Iva Navratilova et al.   Future Medicinal Chemistry

In-crystal affinity ranking of fragment hit compounds reveals a relationship with their inhibitory activities

(2011) Junji Yamane et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Novel isoquinolone PDK1 inhibitors discovered through fragment-based lead discovery

(2011) M. Catherine Johnson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Fragment-Based Discovery of Bromodomain Inhibitors Part 1: Inhibitor Binding Modes and Implications for Lead Discovery

(2011) Chun-wa Chung et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment-Based Discovery of Bromodomain Inhibitors Part 2: Optimization of Phenylisoxazole Sulfonamides

(2011) Paul Bamborough et al.   JOURNAL OF MEDICINAL CHEMISTRY

Radiation damage in room-temperature data acquisition with the PILATUS 6M pixel detector

(2011) Chitra Rajendran et al.   JOURNAL OF SYNCHROTRON RADIATION

Fragment Growing Induces Conformational Changes in Acetylcholine-Binding Protein: A Structural and Thermodynamic Analysis

(2011) Ewald Edink et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Control of Effect on the Nucleation Rate for Hen Egg White Lysozyme Crystals under Application of an External ac Electric Field

(2011) H. Koizumi et al.   LANGMUIR

The Phenix software for automated determination of macromolecular structures

(2011) Paul D. Adams et al.   METHODS

Vemurafenib

(2011) Keith. T Flaherty et al.   NATURE REVIEWS DRUG DISCOVERY

Modulation of Glucose Transporter 1 (GLUT1) Expression Levels Alters Mouse Mammary Tumor Cell Growth In Vitro and In Vivo

(2011) Christian D. Young et al.   PLoS One

The difference electron density: a probabilistic reformulation

(2010) Maria Cristina Burla et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Fragment-based screening by X-ray crystallography, MS and isothermal titration calorimetry to identify PNMT (phenylethanolamine N-methyltransferase) inhibitors

(2010) Nyssa Drinkwater et al.   BIOCHEMICAL JOURNAL

Electron Density Guided Fragment-Based Lead Discovery of Ketohexokinase Inhibitors

(2010) Alan C. Gibbs et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

Clinical efficacy of a RAF inhibitor needs broad target blockade in BRAF-mutant melanoma

(2010) Gideon Bollag et al.   NATURE

Combined use of computational chemistry, NMR screening, and X-ray crystallography for identification and characterization of fluorophilic protein environments

(2010) Anna Vulpetti et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Molecular replacement: the probabilistic approach of the programREMO09and its applications

(2009) Rocco Caliandro et al.   ACTA CRYSTALLOGRAPHICA SECTION A

Advances in the EDM–DEDM procedure

(2009) Rocco Caliandro et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Molecular recognition of physiological substrate noradrenaline by the adrenaline-synthesizing enzyme PNMT and factors influencing its methyltransferase activity

(2009) Nyssa Drinkwater et al.   BIOCHEMICAL JOURNAL

Fragment-Based Discovery of BACE1 Inhibitors Using Functional Assays

(2009) Robert Godemann et al.   BIOCHEMISTRY

Fragment-Based Discovery of Nonpeptidic BACE-1 Inhibitors Using Tethering

(2009) Wenjin Yang et al.   BIOCHEMISTRY

The regulation of inflammation by galectin-3

(2009) Neil C. Henderson et al.   IMMUNOLOGICAL REVIEWS

Discovery of Leukotriene A4 Hydrolase Inhibitors Using Metabolomics Biased Fragment Crystallography†

(2009) Douglas R. Davies et al.   JOURNAL OF MEDICINAL CHEMISTRY

Combining Hit Identification Strategies: Fragment-Based and in Silico Approaches to Orally Active 2-Aminothieno[2,3-d]pyrimidine Inhibitors of the Hsp90 Molecular Chaperone

(2009) Paul A. Brough et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of 4-[(2S)-2-{[4-(4-Chlorophenoxy)phenoxy]methyl}-1-pyrrolidinyl]butanoic Acid (DG-051) as a Novel Leukotriene A4 Hydrolase Inhibitor of Leukotriene B4 Biosynthesis

(2009) Vincent Sandanayaka et al.   JOURNAL OF MEDICINAL CHEMISTRY

Galectin-3 Targeted Therapy with a Small Molecule Inhibitor Activates Apoptosis and Enhances Both Chemosensitivity and Radiosensitivity in Papillary Thyroid Cancer

(2009) C.-I. Lin et al.   MOLECULAR CANCER RESEARCH

Galectin-1-Mediated Tumor Invasion and Metastasis, Up-Regulated Matrix Metalloproteinase Expression, and Reorganized Actin Cytoskeletons

(2009) M.-H. Wu et al.   MOLECULAR CANCER RESEARCH

Molecular docking and ligand specificity in fragment-based inhibitor discovery

(2009) Yu Chen et al.   Nature Chemical Biology

A general protocol for the crystallization of membrane proteins for X-ray structural investigation

(2009) Zachary E R Newby et al.   Nature Protocols

From carbohydrate leads to glycomimetic drugs

(2009) Beat Ernst et al.   NATURE REVIEWS DRUG DISCOVERY

PILATUS: A single photon counting pixel detector for X-ray applications

(2009) B. Henrich et al.   NUCLEAR INSTRUMENTS & METHODS IN PHYSICS RESEARCH SECTION A-ACCELERATORS SPECTROMETERS DETECTORS AND ASSOCIATED EQUIPMENT

Potent and selective pyrazole-based inhibitors of B-Raf kinase

(2008) Joshua D. Hansen et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Structure-based design and synthesis of benzimidazole derivatives as dipeptidyl peptidase IV inhibitors

(2008) Michael B. Wallace et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Fragment-based discovery of JAK-2 inhibitors

(2008) Stephen Antonysamy et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Galectins: structure, function and therapeutic potential

(2008) Ri-Yao Yang et al.   EXPERT REVIEWS IN MOLECULAR MEDICINE

Ab initiophasing of proteins with heavy atoms at non-atomic resolution: pushing the size limit of solvable structures up to 7890 non-H atoms in the asymmetric unit

(2008) Rocco Caliandro et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Novel Prostaglandin D Synthase Inhibitors Generated by Fragment-Based Drug Design†

(2008) Morten Hohwy et al.   JOURNAL OF MEDICINAL CHEMISTRY

Recent Developments in Fragment-Based Drug Discovery

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

Galectin-Inhibitory Thiodigalactoside Ester Derivatives Have Antimigratory Effects in Cultured Lung and Prostate Cancer Cells

(2008) Tamara Delaine et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of a selective inhibitor of oncogenic B-Raf kinase with potent antimelanoma activity

(2008) J. Tsai et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Fragment-Based Discovery of Mexiletine Derivatives as Orally Bioavailable Inhibitors of Urokinase-Type Plasminogen Activator†

(2007) Martyn Frederickson et al.   JOURNAL OF MEDICINAL CHEMISTRY