Combining self- and cross-docking as benchmark tools: the performance of DockBench in the D3R Grand Challenge 2

DockBench as docking selector tool: the lesson learned from D3R Grand Challenge 2015

(2016) Veronica Salmaso et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

D3R grand challenge 2015: Evaluation of protein–ligand pose and affinity predictions

(2016) Symon Gathiaka et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural Basis for Small Molecule NDB (N-Benzyl-N-(3-(tert-butyl)-4-hydroxyphenyl)-2,6-dichloro-4-(dimethylamino) Benzamide) as a Selective Antagonist of Farnesoid X Receptor α (FXRα) in Stabilizing the Homodimerization of the Receptor

(2015) Xing Xu et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

DockBench: An Integrated Informatic Platform Bridging the Gap between the Robust Validation of Docking Protocols and Virtual Screening Simulations

(2015) Alberto Cuzzolin et al.   MOLECULES

rDock: A Fast, Versatile and Open Source Program for Docking Ligands to Proteins and Nucleic Acids

(2014) Sergio Ruiz-Carmona et al.   PLoS Computational Biology

Conformationally constrained farnesoid X receptor (FXR) agonists: Alternative replacements of the stilbene

(2011) Adwoa Akwabi-Ameyaw et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Optimization of a novel class of benzimidazole-based farnesoid X receptor (FXR) agonists to improve physicochemical and ADME properties

(2011) Hans G.F. Richter et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Conformationally constrained farnesoid X receptor (FXR) agonists: Heteroaryl replacements of the naphthalene

(2010) Jonathan Y. Bass et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Discovery of novel and orally active FXR agonists for the potential treatment of dyslipidemia & diabetes

(2010) Hans G.F. Richter et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Successful Applications of Computer Aided Drug Discovery: Moving Drugs from Concept to the Clinic

(2010) Tanaji Talele et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

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

Improvement of Physiochemical Properties of the Tetrahydroazepinoindole Series of Farnesoid X Receptor (FXR) Agonists: Beneficial Modulation of Lipids in Primates

(2010) Joseph T. Lundquist et al.   JOURNAL OF MEDICINAL CHEMISTRY

Substituted isoxazole analogs of farnesoid X receptor (FXR) agonist GW4064

(2009) Jonathan Y. Bass et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

FXR agonist activity of conformationally constrained analogs of GW 4064

(2009) Adwoa Akwabi-Ameyaw et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of an N-oxide pyridine GW4064 analog as a potent FXR agonist

(2009) Song Feng et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Empirical Scoring Functions for Advanced Protein−Ligand Docking with PLANTS

(2009) Oliver Korb et al.   Journal of Chemical Information and Modeling

ACEMD: Accelerating Biomolecular Dynamics in the Microsecond Time Scale

(2009) M. J. Harvey et al.   Journal of Chemical Theory and Computation

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

(2009) Garrett M. Morris et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Discovery of XL335 (WAY-362450), a Highly Potent, Selective, and Orally Active Agonist of the Farnesoid X Receptor (FXR)

(2009) Brenton Flatt et al.   JOURNAL OF MEDICINAL CHEMISTRY

Conformationally constrained farnesoid X receptor (FXR) agonists: Naphthoic acid-based analogs of GW 4064

(2008) Adwoa Akwabi-Ameyaw et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Identification of a potent synthetic FXR agonist with an unexpected mode of binding and activation

(2008) S. M. Soisson et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Protonate3D: Assignment of ionization states and hydrogen coordinates to macromolecular structures

(2008) Paul Labute   PROTEINS-STRUCTURE FUNCTION AND BIOINFORMATICS