Blind prediction of HIV integrase binding from the SAMPL4 challenge

SAMPL4 & DOCK3.7: lessons for automated docking procedures

(2014) Ryan G. Coleman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Combining in silico and in cerebro approaches for virtual screening and pose prediction in SAMPL4

(2014) Arnout R. D. Voet et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Virtual screening of integrase inhibitors by large scale binding free energy calculations: the SAMPL4 challenge

(2014) Emilio Gallicchio et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exhaustive docking and solvated interaction energy scoring: lessons learned from the SAMPL4 challenge

(2014) Hervé Hogues et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Interrogating HIV integrase for compounds that bind- a SAMPL challenge

(2014) Thomas S. Peat et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Biochemical Analysis of the Role of G118R-Linked Dolutegravir Drug Resistance Substitutions in HIV-1 Integrase

(2013) Peter K. Quashie et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

Impact of Primary Elvitegravir Resistance-Associated Mutations in HIV-1 Integrase on Drug Susceptibility and Viral Replication Fitness

(2013) Michael E. Abram et al.   ANTIMICROBIAL AGENTS AND CHEMOTHERAPY

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

Activities, Crystal Structures, and Molecular Dynamics of Dihydro-1H-isoindole Derivatives, Inhibitors of HIV-1 Integrase

(2012) Mathieu Métifiot et al.   ACS Chemical Biology

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

Evolution of HIV integrase resistance mutations

(2012) Peter K. Quashie et al.   CURRENT OPINION IN INFECTIOUS DISEASES

Emerging patterns and implications of HIV-1 integrase inhibitor resistance

(2012) Anna Maria Geretti et al.   CURRENT OPINION IN INFECTIOUS DISEASES

3′-Processing and strand transfer catalysed by retroviral integrasein crystallo

(2012) Stephen Hare et al.   EMBO JOURNAL

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

Retroviral Integrase Proteins and HIV-1 DNA Integration

(2012) Lavanya Krishnan et al.   JOURNAL OF BIOLOGICAL CHEMISTRY

Conformer Generation with OMEGA: Learning from the Data Set and the Analysis of Failures

(2012) Paul C. D. Hawkins et al.   Journal of Chemical Information and Modeling

A fragment-based approach to the SAMPL3 Challenge

(2012) John L. Kulp et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Prediction of trypsin/molecular fragment binding affinities by free energy decomposition and empirical scores

(2012) Mark L. Benson et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Computational fragment-based screening using RosettaLigand: the SAMPL3 challenge

(2012) Ashutosh Kumar et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

The structural biology of HIV-1: mechanistic and therapeutic insights

(2012) Alan Engelman et al.   NATURE REVIEWS MICROBIOLOGY

The development of novel HIV integrase inhibitors and the problem of drug resistance

(2012) Mark A Wainberg et al.   Current Opinion in Virology

Alchemical free energy methods for drug discovery: progress and challenges

(2011) John D Chodera et al.   CURRENT OPINION IN STRUCTURAL BIOLOGY

Solvated Interaction Energy (SIE) for Scoring Protein–Ligand Binding Affinities. 2. Benchmark in the CSAR-2010 Scoring Exercise

(2011) Traian Sulea et al.   Journal of Chemical Information and Modeling

The DINGO dataset: a comprehensive set of data for the SAMPL challenge

(2011) Janet Newman et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Evaluation of docking performance in a blinded virtual screening of fragment-like trypsin inhibitors

(2011) Georgiana Surpateanu et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Exhaustive search and solvated interaction energy (SIE) for virtual screening and affinity prediction

(2011) Traian Sulea et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Structural and Functional Analyses of the Second-Generation Integrase Strand Transfer Inhibitor Dolutegravir (S/GSK1349572)

(2011) S. Hare et al.   MOLECULAR PHARMACOLOGY

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

Rapid Prediction of Solvation Free Energy. 2. The First-Shell Hydration (FiSH) Continuum Model

(2010) Christopher R. Corbeil et al.   Journal of Chemical Theory and Computation

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

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

A Dynamic Model of HIV Integrase Inhibition and Drug Resistance

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

Targeting Bcr–Abl by combining allosteric with ATP-binding-site inhibitors

(2010) Jianming Zhang et al.   NATURE

The mechanism of retroviral integration from X-ray structures of its key intermediates

(2010) Goedele N. Maertens et al.   NATURE

Rational design of small-molecule inhibitors of the LEDGF/p75-integrase interaction and HIV replication

(2010) Frauke Christ et al.   Nature Chemical Biology

Molecular mechanisms of retroviral integrase inhibition and the evolution of viral resistance

(2010) S. Hare et al.   PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA

Predicting Small-Molecule Solvation Free Energies: An Informal Blind Test for Computational Chemistry

(2008) Anthony Nicholls et al.   JOURNAL OF MEDICINAL CHEMISTRY