1001 Ways to run AutoDock Vina for virtual screening

RepurposeVS: A Drug Repurposing-Focused Computational Method for Accurate Drug-Target Signature Predictions

(2015) Naiem Issa et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

A multi-infrastructure gateway for virtual drug screening

(2015) Mohammad Mahdi Jaghoori et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Calculating an optimal box size for ligand docking and virtual screening against experimental and predicted binding pockets

(2015) Wei P. Feinstein et al.   Journal of Cheminformatics

Nucleic Acid Oxidation in DNA Damage Repair and Epigenetics

(2014) Guanqun Zheng et al.   CHEMICAL REVIEWS

The MoSGrid Science Gateway – A Complete Solution for Molecular Simulations

(2014) Jens Krüger et al.   Journal of Chemical Theory and Computation

Performance Studies on Distributed Virtual Screening

(2014) Jens Krüger et al.   Biomed Research International

Accelerating virtual high-throughput ligand docking: current technology and case study on a petascale supercomputer

(2013) Sally R. Ellingson et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

Large-scale virtual screening experiments on Windows Azure-based cloud resources

(2013) Tamas Kiss et al.   CONCURRENCY AND COMPUTATION-PRACTICE & EXPERIENCE

FDA-approved Drugs Selected Using Virtual Screening Bind Specifically to G-quadruplex DNA

(2013) Daimel Castillo-Gonzalez et al.   CURRENT PHARMACEUTICAL DESIGN

The holistic integration of virtual screening in drug discovery

(2013) Yusuf Tanrikulu et al.   DRUG DISCOVERY TODAY

Evaluation and Optimization of Virtual Screening Workflows with DEKOIS 2.0 – A Public Library of Challenging Docking Benchmark Sets

(2013) Matthias R. Bauer et al.   Journal of Chemical Information and Modeling

VinaMPI: Facilitating multiple receptor high-throughput virtual docking on high-performance computers

(2013) Sally R. Ellingson et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Message passing interface and multithreading hybrid for parallel molecular docking of large databases on petascale high performance computing machines

(2013) Xiaohua Zhang et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

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

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

ZINC: A Free Tool to Discover Chemistry for Biology

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

A Single Sign-On Infrastructure for Science Gateways on a Use Case for Structural Bioinformatics

(2012) Sandra Gesing et al.   Journal of Grid Computing

WS-PGRADE/gUSE Generic DCI Gateway Framework for a Large Variety of User Communities

(2012) Peter Kacsuk et al.   Journal of Grid Computing

Directory of Useful Decoys, Enhanced (DUD-E): Better Ligands and Decoys for Better Benchmarking

(2012) Michael M. Mysinger et al.   JOURNAL OF MEDICINAL CHEMISTRY

Identification of Novel Activators of Constitutive Androstane Receptor from FDA-Approved Drugs by Integrated Computational and Biological Approaches

(2012) Caitlin Lynch et al.   PHARMACEUTICAL RESEARCH

NR4All in the vessel wall

(2011) Claudia M. van Tiel et al.   JOURNAL OF STEROID BIOCHEMISTRY AND MOLECULAR BIOLOGY

Crystal structure of the FTO protein reveals basis for its substrate specificity

(2010) Zhifu Han et al.   NATURE

DrugBank 3.0: a comprehensive resource for 'Omics' research on drugs

(2010) C. Knox et al.   NUCLEIC ACIDS RESEARCH

Virtual Screening for HIV Protease Inhibitors: A Comparison of AutoDock 4 and Vina

(2010) Max W. Chang et al.   PLoS One

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

DOVIS: an implementation for high-throughput virtual screening using AutoDock

(2008) Shuxing Zhang et al.   BMC BIOINFORMATICS