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

Status of GPCR Modeling and Docking as Reflected by Community-wide GPCR Dock 2010 Assessment

(2011) Irina Kufareva et al.   STRUCTURE

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

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

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

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

Intramolecular Hydrogen Bonding in Medicinal Chemistry

(2010) Bernd Kuhn et al.   JOURNAL OF MEDICINAL CHEMISTRY

A decade of chemical biology

(2010) Mirella Bucci et al.   Nature Chemical Biology

Structure of the Human Dopamine D3 Receptor in Complex with a D2/D3 Selective Antagonist

(2010) E. Y. T. Chien et al.   SCIENCE

Customizing G Protein-Coupled Receptor Models for Structure-Based Virtual Screening

(2009) Chris de Graaf et al.   CURRENT PHARMACEUTICAL DESIGN

Definition of the G Protein-Coupled Receptor Transmembrane Bundle Binding Pocket and Calculation of Receptor Similarities for Drug Design

(2009) David E. Gloriam et al.   JOURNAL OF MEDICINAL CHEMISTRY

Automated Docking Screens: A Feasibility Study

(2009) John J. Irwin et al.   JOURNAL OF MEDICINAL CHEMISTRY

N-(4-(4-(2,3-Dichloro- or 2-methoxyphenyl)piperazin-1-yl)butyl)heterobiarylcarboxamides with Functionalized Linking Chains as High Affinity and Enantioselective D3 Receptor Antagonists∥⊥

(2009) Amy Hauck Newman et al.   JOURNAL OF MEDICINAL CHEMISTRY

Community-wide assessment of GPCR structure modelling and ligand docking: GPCR Dock 2008

(2009) Mayako Michino et al.   NATURE REVIEWS DRUG DISCOVERY

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

GPCR 3D homology models for ligand screening: Lessons learned from blind predictions of adenosine A2a receptor complex

(2009) Vsevolod Katritch et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

Discovery of Novel Agonists and Antagonists of the Free Fatty Acid Receptor 1 (FFAR1) Using Virtual Screening

(2008) Irina G. Tikhonova et al.   JOURNAL OF MEDICINAL CHEMISTRY

Discovery of Novel Human Histamine H4 Receptor Ligands by Large-Scale Structure-Based Virtual Screening

(2008) Róbert Kiss et al.   JOURNAL OF MEDICINAL CHEMISTRY

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

A Virtual Screen for Diverse Ligands: Discovery of Selective G Protein-Coupled Receptor Antagonists

(2008) Stanislav Engel et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Structure of a β1-adrenergic G-protein-coupled receptor

(2008) Tony Warne et al.   NATURE

PROMALS3D: a tool for multiple protein sequence and structure alignments

(2008) Jimin Pei et al.   NUCLEIC ACIDS RESEARCH

Building alternate protein structures using the elastic network model

(2008) Qingyi Yang et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS

The 2.6 Angstrom Crystal Structure of a Human A2A Adenosine Receptor Bound to an Antagonist

(2008) V.-P. Jaakola et al.   SCIENCE

Molecular modeling of the second extracellular loop of G-protein coupled receptors and its implication on structure-based virtual screening

(2007) Chris de Graaf et al.   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS