Identification of Novel Smoothened Ligands Using Structure-Based Docking

Docking Screens for Novel Ligands Conferring New Biology

(2016) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

Colloidal Aggregation and the in Vitro Activity of Traditional Chinese Medicines

(2015) Da Duan et al.   ACS Chemical Biology

Smoothened Variants Explain the Majority of Drug Resistance in Basal Cell Carcinoma

(2015) Scott X. Atwood et al.   CANCER CELL

ZINC 15 – Ligand Discovery for Everyone

(2015) Teague Sterling et al.   Journal of Chemical Information and Modeling

Identifying Modulators of CXC Receptors 3 and 4 with Tailored Selectivity Using Multi-Target Docking

(2014) Denis Schmidt et al.   ACS Chemical Biology

Open-Label, Exploratory Phase II Trial of Oral Itraconazole for the Treatment of Basal Cell Carcinoma

(2014) Daniel J. Kim et al.   JOURNAL OF CLINICAL ONCOLOGY

Structure-Based Discovery of Selective Serotonin 5-HT 1B Receptor Ligands

(2014) David Rodríguez et al.   STRUCTURE

Lipidic cubic phase injector facilitates membrane protein serial femtosecond crystallography

(2014) Uwe Weierstall et al.   Nature Communications

Itraconazole and Arsenic Trioxide Inhibit Hedgehog Pathway Activation and Tumor Growth Associated with Acquired Resistance to Smoothened Antagonists

(2013) James Kim et al.   CANCER CELL

Complementarity between in Silico and Biophysical Screening Approaches in Fragment-Based Lead Discovery against the A2A Adenosine Receptor

(2013) Dan Chen et al.   Journal of Chemical Information and Modeling

Colloidal Aggregation Causes Inhibition of G Protein-Coupled Receptors

(2013) Maria F. Sassano et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure of the human smoothened receptor bound to an antitumour agent

(2013) Chong Wang et al.   NATURE

The ChEMBL bioactivity database: an update

(2013) A. Patrícia Bento et al.   NUCLEIC ACIDS RESEARCH

Structure and function of the Smoothened extracellular domain in vertebrate Hedgehog signaling

(2013) Sigrid Nachtergaele et al.   eLife

Abstract 2819: Identification and characterization of a novel smoothened antagonist for the treatment of cancer with deregulated hedgehog signaling

(2012) Mark H. Bender et al.   CANCER RESEARCH

ZINC: A Free Tool to Discover Chemistry for Biology

(2012) John J. Irwin et al.   Journal of Chemical Information and Modeling

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

Virtual Screening and Optimization Yield Low-Nanomolar Inhibitors of the Tautomerase Activity of Plasmodium falciparum Macrophage Migration Inhibitory Factor

(2012) Markus K. Dahlgren et al.   JOURNAL OF MEDICINAL CHEMISTRY

Novel cGMP Efflux Inhibitors Identified by Virtual Ligand Screening (VLS) and Confirmed by Experimental Studies

(2012) Georg Sager et al.   JOURNAL OF MEDICINAL CHEMISTRY

Optimization of Adenosine 5′-Carboxamide Derivatives as Adenosine Receptor Agonists Using Structure-Based Ligand Design and Fragment Screening

(2012) Dilip K. Tosh et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Novel Adenosine A2A Receptor Antagonists by Virtual Screening

(2012) Christopher J. Langmead et al.   JOURNAL OF MEDICINAL CHEMISTRY

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-based ligand discovery for the protein-protein interface of chemokine receptor CXCR4

(2012) M. M. Mysinger et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Crystal Structure-Based Virtual Screening for Fragment-like Ligands of the Human Histamine H1Receptor

(2011) Chris de Graaf et al.   JOURNAL OF MEDICINAL CHEMISTRY

The Ubiquitin-Specific Protease USP34 Regulates Axin Stability and Wnt/ -Catenin Signaling

(2011) T. T. H. Lui et al.   MOLECULAR AND CELLULAR BIOLOGY

Ligand discovery from a dopamine D3 receptor homology model and crystal structure

(2011) Jens Carlsson et al.   Nature Chemical Biology

ChEMBL: a large-scale bioactivity database for drug discovery

(2011) A. Gaulton et al.   NUCLEIC ACIDS RESEARCH

Itraconazole, a Commonly Used Antifungal that Inhibits Hedgehog Pathway Activity and Cancer Growth

(2010) James Kim et al.   CANCER CELL

Small Molecule Inhibition of GDC-0449 Refractory Smoothened Mutants and Downstream Mechanisms of Drug Resistance

(2010) Gerrit J. P. Dijkgraaf et al.   CANCER RESEARCH

Rapid Context-Dependent Ligand Desolvation in Molecular Docking

(2010) Michael M. Mysinger et al.   Journal of Chemical Information and Modeling

Structure-Based Discovery of Novel Chemotypes for Adenosine A2AReceptor Antagonists

(2010) Vsevolod Katritch et al.   JOURNAL OF MEDICINAL CHEMISTRY

Structure-Based Discovery of A2AAdenosine Receptor Ligands

(2010) Jens Carlsson et al.   JOURNAL OF MEDICINAL CHEMISTRY

Colloid Formation by Drugs in Simulated Intestinal Fluid

(2010) Allison K. Doak et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

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

Virtual Screening-Based Discovery and Mechanistic Characterization of the Acylthiourea MRT-10 Family as Smoothened Antagonists

(2010) F. Manetti et al.   MOLECULAR PHARMACOLOGY

Interfering with Resistance to Smoothened Antagonists by Inhibition of the PI3K Pathway in Medulloblastoma

(2010) S. Buonamici et al.   Science Translational Medicine

A Structure-Based Approach to Ligand Discovery for 2C-Methyl-d-erythritol-2,4-cyclodiphosphate Synthase: A Target for Antimicrobial Therapy†

(2009) Nicola L. Ramsden et al.   JOURNAL OF MEDICINAL CHEMISTRY

Treatment of Medulloblastoma with Hedgehog Pathway Inhibitor GDC-0449

(2009) Charles M. Rudin et al.   NEW ENGLAND JOURNAL OF MEDICINE

Inhibition of the Hedgehog Pathway in Advanced Basal-Cell Carcinoma

(2009) Daniel D. Von Hoff et al.   NEW ENGLAND JOURNAL OF MEDICINE

Structure-based discovery of  2-adrenergic receptor ligands

(2009) P. Kolb et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Smoothened Mutation Confers Resistance to a Hedgehog Pathway Inhibitor in Medulloblastoma

(2009) R. L. Yauch et al.   SCIENCE

Application of Belief Theory to Similarity Data Fusion for Use in Analog Searching and Lead Hopping

(2008) Steven W. Muchmore et al.   Journal of Chemical Information and Modeling

Quantifying the Relationships among Drug Classes

(2008) Jérôme Hert et al.   Journal of Chemical Information and Modeling

Discovery of Novel Chemotypes to a G-Protein-Coupled Receptor through Ligand-Steered Homology Modeling and Structure-Based Virtual Screening

(2008) Claudio N. Cavasotto et al.   JOURNAL OF MEDICINAL CHEMISTRY

Comprehensive Mechanistic Analysis of Hits from High-Throughput and Docking Screens against β-Lactamase

(2008) Kerim Babaoglu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Stoichiometry and Physical Chemistry of Promiscuous Aggregate-Based Inhibitors

(2008) Kristin E. D. Coan et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY