An Effective Approach for Clustering InhA Molecular Dynamics Trajectory Using Substrate-Binding Cavity Features

A strategic solution to optimize molecular docking simulations using Fully-Flexible Receptor models

(2014) Christian Vahl Quevedo et al.   EXPERT SYSTEMS WITH APPLICATIONS

Discovery of New Inhibitors of Mycobacterium tuberculosis InhA Enzyme Using Virtual Screening and a 3D-Pharmacophore-Based Approach

(2013) Ivani Pauli et al.   Journal of Chemical Information and Modeling

wFReDoW: A Cloud-Based Web Environment to Handle Molecular Docking Simulations of a Fully Flexible Receptor Model

(2013) Renata De Paris et al.   Biomed Research International

Enumeration of 166 Billion Organic Small Molecules in the Chemical Universe Database GDB-17

(2012) Lars Ruddigkeit et al.   Journal of Chemical Information and Modeling

ZINC: A Free Tool to Discover Chemistry for Biology

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

Validating clustering of molecular dynamics simulations using polymer models

(2011) Joshua L Phillips et al.   BMC BIOINFORMATICS

Molecular dynamics simulations and drug discovery

(2011) Jacob D Durrant et al.   BMC BIOLOGY

Mining flexible-receptor docking experiments to select promising protein receptor snapshots

(2011) Karina S Machado et al.   BMC GENOMICS

Emerging Methods for Ensemble-Based Virtual Screening

(2010) Rommie Amaro et al.   CURRENT TOPICS IN MEDICINAL CHEMISTRY

A Survey of Evolutionary Algorithms for Clustering

(2009) E.R. Hruschka et al.   IEEE TRANSACTIONS ON SYSTEMS MAN AND CYBERNETICS PART C-APPLICATIONS AND RE

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

Novel Druggable Hot Spots in Avian Influenza Neuraminidase H5N1 Revealed by Computational Solvent Mapping of a Reduced and Representative Receptor Ensemble

(2008) Melissa R. Landon et al.   Chemical Biology & Drug Design

Flexible ligand docking to multiple receptor conformations: a practical alternative

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

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

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

Identification and Validation of Human DNA Ligase Inhibitors Using Computer-Aided Drug Design

(2008) Shijun Zhong et al.   JOURNAL OF MEDICINAL CHEMISTRY