Non-peptidic Cruzain Inhibitors with Trypanocidal Activity Discovered by Virtual Screening and In Vitro Assay

Mapping Inhibitor Binding Modes on an Active Cysteine Protease via Nuclear Magnetic Resonance Spectroscopy

(2012) Gregory M. Lee et al.   BIOCHEMISTRY

Presenting your structures: theCCP4mgmolecular-graphics software

(2011) S. McNicholas et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

FRED Pose Prediction and Virtual Screening Accuracy

(2011) Mark McGann   Journal of Chemical Information and Modeling

Design of a Fragment Library that maximally represents available chemical space

(2011) M. N. Schulz et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Integration of Ligand- and Target-Based Virtual Screening for the Discovery of Cruzain Inhibitors

(2011) H. J. Wiggers et al.   Molecular Informatics

The Trypanosoma cruzi Protease Cruzain Mediates Immune Evasion

(2011) Patricia S. Doyle et al.   PLoS Pathogens

PHENIX: a comprehensive Python-based system for macromolecular structure solution

(2010) Paul D. Adams et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

‘Click chemistry’ synthesis of a library of 1,2,3-triazole-substituted galactose derivatives and their evaluation against Trypanosoma cruzi and its cell surface trans-sialidase

(2010) Ivone Carvalho et al.   BIOORGANIC & MEDICINAL CHEMISTRY

The development and validation of a novel virtual screening cascade protocol to identify potential serotonin 5-HT7R antagonists

(2010) Rafał Kurczab et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Conformer Generation with OMEGA: Algorithm and Validation Using High Quality Structures from the Protein Databank and Cambridge Structural Database

(2010) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

Complementarity Between a Docking and a High-Throughput Screen in Discovering New Cruzain Inhibitors

(2010) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

Nonpeptidic Tetrafluorophenoxymethyl Ketone Cruzain Inhibitors as Promising New Leads for Chagas Disease Chemotherapy

(2010) Katrien Brak et al.   JOURNAL OF MEDICINAL CHEMISTRY

Chagas disease 101

(2010) Julie Clayton   NATURE

Chagas disease: a new worldwide challenge

(2010) José Rodrigues Coura et al.   NATURE

In Vitro and In Vivo Studies of the Trypanocidal Properties of WRR-483 against Trypanosoma cruzi

(2010) Yen Ting Chen et al.   PLoS Neglected Tropical Diseases

MolProbity: all-atom structure validation for macromolecular crystallography

(2009) Vincent B. Chen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Specific chemotherapy of Chagas disease: Relevance, current limitations and new approaches

(2009) Julio A. Urbina   ACTA TROPICA

Design, synthesis, and discovery of novel non-peptide inhibitor of Caspase-3 using ligand based and structure based virtual screening approach

(2009) P. Jhansi Lakshmi et al.   BIOORGANIC & MEDICINAL CHEMISTRY

Vinyl Sulfones as Antiparasitic Agents and a Structural Basis for Drug Design

(2009) Iain D. Kerr et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Divergent Modes of Enzyme Inhibition in a Homologous Structure−Activity Series

(2009) Rafaela S. Ferreira et al.   JOURNAL OF MEDICINAL CHEMISTRY

Development of a Novel Virtual Screening Cascade Protocol to Identify Potential Trypanothione Reductase Inhibitors

(2009) Rolando Perez-Pineiro et al.   JOURNAL OF MEDICINAL CHEMISTRY

Two approaches to discovering and developing new drugs for Chagas disease

(2009) JH McKerrow et al.   MEMORIAS DO INSTITUTO OSWALDO CRUZ

Pharmacophore Model of Cruzain Inhibitors

(2009) Alberto Malvezzi et al.   Quantitative structure-activity relationships & combinatorial science

Ligand-Based Approaches in Virtual Screening

(2008) Dominique Douguet   Current Computer-Aided Drug Design

Complexation of the anti-Trypanosoma cruziDrug Benznidazole Improves Solubility and Efficacy

(2008) Jean Jerley Nogueira Silva et al.   JOURNAL OF MEDICINAL CHEMISTRY

Fragment approaches in structure-based drug discovery

(2008) Roderick E. Hubbard   JOURNAL OF SYNCHROTRON RADIATION

2D QSAR and similarity studies on cruzain inhibitors aimed at improving selectivity over cathepsin L

(2007) Renato F. Freitas et al.   BIOORGANIC & MEDICINAL CHEMISTRY