Generation of Receptor Structural Ensembles for Virtual Screening Using Binding Site Shape Analysis and Clustering

Mechanism of Androgen Receptor Antagonism by Bicalutamide in the Treatment of Prostate Cancer

(2011) D. J. Osguthorpe et al.   BIOCHEMISTRY

Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

(2011) Sara E. Nichols et al.   Journal of Chemical Information and Modeling

Discovery of a novel IKK-β inhibitor by ligand-based virtual screening techniques

(2010) Stefan M. Noha et al.   BIOORGANIC & MEDICINAL CHEMISTRY LETTERS

Large-Scale Systematic Analysis of 2D Fingerprint Methods and Parameters to Improve Virtual Screening Enrichments

(2010) Madhavi Sastry et al.   Journal of Chemical Information and Modeling

Improved docking, screening and selectivity prediction for small molecule nuclear receptor modulators using conformational ensembles

(2010) So-Jung Park et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Analysis and comparison of 2D fingerprints: Insights into database screening performance using eight fingerprint methods

(2010) Jianxin Duan et al.   JOURNAL OF MOLECULAR GRAPHICS & MODELLING

Long-timescale molecular dynamics simulations of protein structure and function

(2009) John L Klepeis et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Novel Method for Generating Structure-Based Pharmacophores Using Energetic Analysis

(2009) Noeris K. Salam et al.   Journal of Chemical Information and Modeling

Consistent Improvement of Cross-Docking Results Using Binding Site Ensembles Generated with Elastic Network Normal Modes

(2009) Manuel Rueda et al.   Journal of Chemical Information and Modeling

Identifying and Characterizing Binding Sites and Assessing Druggability

(2009) Thomas A. Halgren   Journal of Chemical Information and Modeling

Recipes for the Selection of Experimental Protein Conformations for Virtual Screening

(2009) Manuel Rueda et al.   Journal of Chemical Information and Modeling

An Evaluation of Explicit Receptor Flexibility in Molecular Docking Using Molecular Dynamics and Torsion Angle Molecular Dynamics

(2009) Roger S. Armen et al.   Journal of Chemical Theory and Computation

Ten-Microsecond Molecular Dynamics Simulation of a Fast-Folding WW Domain

(2008) Peter L. Freddolino et al.   BIOPHYSICAL JOURNAL

Flexible ligand docking to multiple receptor conformations: a practical alternative

(2008) Maxim Totrov et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Improving database enrichment through ensemble docking

(2008) Shashidhar Rao et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Ensemble-Based Virtual Screening Reveals Potential Novel Antiviral Compounds for Avian Influenza Neuraminidase

(2008) Lily S. Cheng et al.   JOURNAL OF MEDICINAL CHEMISTRY

Docking Study Yields Four Novel Inhibitors of the Protooncogene Pim-1 Kinase†

(2008) Albert C. Pierce et al.   JOURNAL OF MEDICINAL CHEMISTRY

Large-Scale Molecular Dynamics Simulations of Self-Assembling Systems

(2008) M. L. Klein et al.   SCIENCE