Virtual screening with AutoDock Vina and the common pharmacophore engine of a low diversity library of fragments and hits against the three allosteric sites of HIV integrase: participation in the SAMPL4 protein–ligand binding challenge

Blind prediction of HIV integrase binding from the SAMPL4 challenge

(2014) David L. Mobley et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Small Molecule Regulation of Protein Conformation by Binding in the Flap of HIV Protease

(2013) Theresa Tiefenbrunn et al.   ACS Chemical Biology

Crystallographic Fragment-Based Drug Discovery: Use of a Brominated Fragment Library Targeting HIV Protease

(2013) Theresa Tiefenbrunn et al.   Chemical Biology & Drug Design

Hit Identification and Optimization in Virtual Screening: Practical Recommendations Based on a Critical Literature Analysis

(2013) Tian Zhu et al.   JOURNAL OF MEDICINAL CHEMISTRY

Reduced HIV-1 integrase flexibility as a mechanism for raltegravir resistance

(2013) Tamaria G. Dewdney et al.   JOURNAL OF STRUCTURAL BIOLOGY

Allosteric integrase inhibitor potency is determined through the inhibition of HIV-1 particle maturation

(2013) K. A. Jurado et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Small-Molecule Inhibitors of the LEDGF/p75 Binding Site of Integrase Block HIV Replication and Modulate Integrase Multimerization

(2012) Frauke Christ et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

New Class of HIV-1 Integrase (IN) Inhibitors with a Dual Mode of Action

(2012) Manuel Tsiang et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Multimode, Cooperative Mechanism of Action of Allosteric HIV-1 Integrase Inhibitors

(2012) Jacques J. Kessl et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Small Molecule Inhibitors of the LEDGF Site of Human Immunodeficiency Virus Integrase Identified by Fragment Screening and Structure Based Design

(2012) Thomas S. Peat et al.   PLoS One

Avogadro: an advanced semantic chemical editor, visualization, and analysis platform

(2012) Marcus D Hanwell et al.   Journal of Cheminformatics

Structural basis for drug and substrate specificity exhibited by FIV encoding a chimeric FIV/HIV protease

(2011) Ying-Chuan Lin et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

Predictive Power of Molecular Dynamics Receptor Structures in Virtual Screening

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

Fragment-Based Screen against HIV Protease

(2010) Alexander L. Perryman et al.   Chemical Biology & Drug Design

Fragment-Based Design of Ligands Targeting a Novel Site on the Integrase Enzyme of Human Immunodeficiency Virus 1

(2010) Jerome Wielens et al.   ChemMedChem

Binding Energy Distribution Analysis Method (BEDAM) for Estimation of Protein−Ligand Binding Affinities

(2010) Emilio Gallicchio et al.   Journal of Chemical Theory and Computation

Towards the comprehensive, rapid, and accurate prediction of the favorable tautomeric states of drug-like molecules in aqueous solution

(2010) Jeremy R. Greenwood et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

A Dynamic Model of HIV Integrase Inhibition and Drug Resistance

(2010) Alex L. Perryman et al.   JOURNAL OF MOLECULAR BIOLOGY

MolProbity: all-atom structure validation for macromolecular crystallography

(2009) Vincent B. Chen et al.   ACTA CRYSTALLOGRAPHICA SECTION D-BIOLOGICAL CRYSTALLOGRAPHY

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

An improved relaxed complex scheme for receptor flexibility in computer-aided drug design

(2008) Rommie E. Amaro et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN