The future of crystallography in drug discovery

Techniques, tools and best practices for ligand electron-density analysis and results from their application to deposited crystal structures

(2013) Edwin Pozharski et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Visualizing ligand molecules in twilight electron density

(2013) Christian X. Weichenberger et al.   Acta Crystallographica Section F-Structural Biology and Crystallization Communications

Expectation bias and information content

(2013) Zbigniew Dauter et al.   Acta Crystallographica Section F-Structural Biology and Crystallization Communications

Advances, Interactions, and Future Developments in the CNS, Phenix, and Rosetta Structural Biology Software Systems

(2013) Paul D. Adams et al.   Annual Review of Biophysics

Protein crystallography for aspiring crystallographers or how to avoid pitfalls and traps in macromolecular structure determination

(2013) Alexander Wlodawer et al.   FEBS Journal

Trendspotting in the Protein Data Bank

(2013) Helen M. Berman et al.   FEBS LETTERS

Structural, Functional, and Inhibition Studies of a Gcn5-relatedN-Acetyltransferase (GNAT) Superfamily Protein PA4794

(2013) Karolina A. Majorek et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

‘Big data’, Hadoop and cloud computing in genomics

(2013) Aisling O’Driscoll et al.   JOURNAL OF BIOMEDICAL INFORMATICS

Validation of metal-binding sites in macromolecular structures with the CheckMyMetal web server

(2013) Heping Zheng et al.   Nature Protocols

A Unified Conformational Selection and Induced Fit Approach to Protein-Peptide Docking

(2013) Mikael Trellet et al.   PLoS One

How Community Has Shaped the Protein Data Bank

(2013) Helen M. Berman et al.   STRUCTURE

The good, the bad and the dubious: VHELIBS, a validation helper for ligands and binding sites

(2013) Adrià Cereto-Massagué et al.   Journal of Cheminformatics

Unleashing the power of meta-threading for evolution/structure-based function inference of proteins

(2013) Michal Brylinski   Frontiers in Genetics

ToBor not toB: a question of resolution?

(2012) Ethan A. Merritt   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

PDB_REDO: constructive validation, more than just looking for errors

(2012) Robbie P. Joosten et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Fragment-Based Approaches in Drug Discovery and Chemical Biology

(2012) Duncan E. Scott et al.   BIOCHEMISTRY

Chemoinformatics: A view of the field and current trends in method development

(2012) Martin Vogt et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The Future of Virtual Compound Screening

(2012) Kathrin Heikamp et al.   Chemical Biology & Drug Design

Advances in the Prediction of Protein-Peptide Binding Affinities: Implications for Peptide-Based Drug Discovery

(2012) Joseph Audie et al.   Chemical Biology & Drug Design

Accounting for Receptor Flexibility and Enhanced Sampling Methods in Computer-Aided Drug Design

(2012) William Sinko et al.   Chemical Biology & Drug Design

Recent Advances in Neuraminidase Inhibitor Development as Anti-influenza Drugs

(2012) Enguang Feng et al.   ChemMedChem

Modeling Anti-HIV Compounds: The Role of Analogue-Based Approaches

(2012) Hemant Kumar Srivastava et al.   Current Computer-Aided Drug Design

Recognizing Pitfalls in Virtual Screening: A Critical Review

(2012) Thomas Scior et al.   Journal of Chemical Information and Modeling

Linking Crystallographic Model and Data Quality

(2012) P. A. Karplus et al.   SCIENCE

Identification of Unknown Protein Function Using Metabolite Cocktail Screening

(2012) Igor A. Shumilin et al.   STRUCTURE

AutoClickChem: Click Chemistry in Silico

(2012) Jacob D. Durrant et al.   PLoS Computational Biology

Current Trends in Virtual High Throughput Screening Using Ligand-Based and Structure-Based Methods

(2011) Nagamani Sukumar et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

X-ray crystallography: assessment and validation of protein–small molecule complexes for drug discovery

(2011) David R Cooper et al.   Expert Opinion on Drug Discovery

Diffraction data analysis in the presence of radiation damage

(2010) Dominika Borek et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Unmet challenges of structural genomics

(2010) Maksymilian Chruszcz et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Biophysical Investigations of Complement Receptor 2 (CD21 and CR2)-Ligand Interactions Reveal Amino Acid Contacts Unique to Each Receptor-Ligand Pair

(2010) James M. Kovacs et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Challenges in the determination of the binding modes of non-standard ligands in X-ray crystal complexes

(2010) Alpeshkumar K. Malde et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Recent advances in computer-aided drug design

(2009) C. M. Song et al.   BRIEFINGS IN BIOINFORMATICS

High-throughput crystallography for structural genomics☆

(2009) Andrzej Joachimiak   CURRENT OPINION IN STRUCTURAL BIOLOGY

Intra and Inter-Molecular Communications Through Protein Structure Network

(2009) Saraswathi Vishveshwara et al.   CURRENT PROTEIN & PEPTIDE SCIENCE

Crystal contacts as nature's docking solutions

(2009) Evgeny Krissinel   JOURNAL OF COMPUTATIONAL CHEMISTRY

Determination of Protein Structures—A Series of Fortunate Events

(2008) Maksymilian Chruszcz et al.   BIOPHYSICAL JOURNAL

Limitations and lessons in the use of X-ray structural information in drug design

(2008) A DAVIS et al.   DRUG DISCOVERY TODAY

Of crystals, structure factors and diffraction images

(2008) Luca Jovine et al.   JOURNAL OF APPLIED CRYSTALLOGRAPHY

Data mining of metal ion environments present in protein structures

(2008) Heping Zheng et al.   JOURNAL OF INORGANIC BIOCHEMISTRY

The future of biocuration

(2008) Doug Howe et al.   NATURE

Molecular Crowding Inhibits Intramolecular Breathing Motions in Proteins

(2007) Lee Makowski et al.   JOURNAL OF MOLECULAR BIOLOGY