The impact of crystallization conditions on structure-based drug design: A case study on the methylene blue/acetylcholinesterase complex

Design, synthesis and biological evaluation of novel tetrahydroacridine pyridine- aldoxime and -amidoxime hybrids as efficient uncharged reactivators of nerve agent-inhibited human acetylcholinesterase

(2014) Maria Kliachyna et al.   EUROPEAN JOURNAL OF MEDICINAL CHEMISTRY

Incorporation of protein flexibility and conformational energy penalties in docking screens to improve ligand discovery

(2014) Marcus Fischer et al.   Nature Chemistry

Multi-target Design Strategies in the Context of Alzheimer’s Disease: Acetylcholinesterase Inhibition and NMDA Receptor Antagonism as the Driving Forces

(2014) Michela Rosini et al.   NEUROCHEMICAL RESEARCH

Structures of Human Acetylcholinesterase Bound to Dihydrotanshinone I and Territrem B Show Peripheral Site Flexibility

(2013) Jonah Cheung et al.   ACS Medicinal Chemistry Letters

Targeted oxidation ofTorpedo californicaacetylcholinesterase by singlet oxygen: identification ofN-formylkynurenine tryptophan derivatives within the active-site gorge of its complex with the photosensitizer Methylene Blue

(2012) Mathilde M. Triquigneaux et al.   BIOCHEMICAL JOURNAL

Toward a Molecular Understanding of Protein Solubility: Increased Negative Surface Charge Correlates with Increased Solubility

(2012) Ryan M. Kramer et al.   BIOPHYSICAL JOURNAL

Anticholinesterase insecticide retrospective

(2012) John E. Casida et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Docking performance of the glide program as evaluated on the Astex and DUD datasets: a complete set of glide SP results and selected results for a new scoring function integrating WaterMap and glide

(2012) Matthew P. Repasky et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural and functional characterization of the interaction of the photosensitizing probe methylene blue with Torpedo californica acetylcholinesterase

(2012) Aviv Paz et al.   PROTEIN SCIENCE

Automatic rebuilding and optimization of crystallographic structures in the Protein Data Bank

(2011) R. P. Joosten et al.   BIOINFORMATICS

Drug-like Leads for Steric Discrimination between Substrate and Inhibitors of Human Acetylcholinesterase

(2011) Scott A. Wildman et al.   Chemical Biology & Drug Design

In Silico Methods to Assist Drug Developers in Acetylcholinesterase Inhibitor Design

(2011) J. A. Bermudez-Lugo et al.   CURRENT MEDICINAL CHEMISTRY

Hybrid-Based Multi-Target Ligands for the Treatment of Alzheimer's Disease

(2011) Angela Rampa et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

Catalase evolved to concentrate H 2 O 2 at its active site

(2010) Laura Domínguez et al.   ARCHIVES OF BIOCHEMISTRY AND BIOPHYSICS

Acetylcholinesterase: From 3D structure to function

(2010) Hay Dvir et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Conformational Remodeling of Femtomolar Inhibitor−Acetylcholinesterase Complexes in the Crystalline State

(2010) Yves Bourne et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Targeted Oxidation of Torpedo californica Acetylcholinesterase by Singlet Oxygen

(2010) Lev Weiner et al.   PHOTOCHEMISTRY AND PHOTOBIOLOGY

MolProbity: all-atom structure validation for macromolecular crystallography

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

Energetics of Displacing Water Molecules from Protein Binding Sites: Consequences for Ligand Optimization

(2009) Julien Michel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stabilization ofTorpedo californicaAcetylcholinesterase by Reversible Inhibitors†

(2008) Lev Weiner et al.   BIOCHEMISTRY

Acetylcholinesterase: How is structure related to function?

(2008) Israel Silman et al.   CHEMICO-BIOLOGICAL INTERACTIONS

Crystal Structure of Thioflavin T Bound to the Peripheral Site ofTorpedo californicaAcetylcholinesterase Reveals How Thioflavin T Acts as a Sensitive Fluorescent Reporter of Ligand Binding to the Acylation Site

(2008) Michal Harel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Stabilization of a metastable state of Torpedo californica acetylcholinesterase by chemical chaperones

(2003) Charles B. Millard et al.   PROTEIN SCIENCE