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

Structure-Based Virtual Screening for Drug Discovery: a Problem-Centric Review

(2012) Tiejun Cheng et al.   AAPS Journal

Cloud Computing Approaches to Accelerate Drug Discovery Value Chain

(2011) Vibhav Garg et al.   COMBINATORIAL CHEMISTRY & HIGH THROUGHPUT SCREENING

Accelerating Molecular Docking Calculations Using Graphics Processing Units

(2011) Oliver Korb et al.   Journal of Chemical Information and Modeling

Discovery of Sulfated Sterols from Marine Invertebrates as a New Class of Marine Natural Antagonists of Farnesoid-X-Receptor

(2011) Valentina Sepe et al.   JOURNAL OF MEDICINAL CHEMISTRY

Aminoglycoside Binding toOxytricha novaTelomeric DNA

(2010) Nihar Ranjan et al.   BIOCHEMISTRY

Task-parallel message passing interface implementation of Autodock4 for docking of very large databases of compounds using high-performance super-computers

(2010) Barbara Collignon et al.   JOURNAL OF COMPUTATIONAL CHEMISTRY

Ligand docking and binding site analysis with PyMOL and Autodock/Vina

(2010) Daniel Seeliger et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN

Chrysophaentins A−H, Antibacterial Bisdiarylbutene Macrocycles That Inhibit the Bacterial Cell Division Protein FtsZ

(2010) Alberto Plaza et al.   JOURNAL OF THE AMERICAN CHEMICAL SOCIETY

Opal web services for biomedical applications

(2010) J. Ren et al.   NUCLEIC ACIDS RESEARCH

Comparison of Ligand- and Structure-Based Virtual Screening on the DUD Data Set

(2009) Modest von Korff et al.   Journal of Chemical Information and Modeling

Comparison of Several Molecular Docking Programs: Pose Prediction and Virtual Screening Accuracy

(2009) Jason B. Cross et al.   Journal of Chemical Information and Modeling

AutoDock4 and AutoDockTools4: Automated docking with selective receptor flexibility

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

DOCK 6: Combining techniques to model RNA-small molecule complexes

(2009) P. T. Lang et al.   RNA

Ranking Targets in Structure-Based Virtual Screening of Three-Dimensional Protein Libraries: Methods and Problems

(2008) Esther Kellenberger et al.   Journal of Chemical Information and Modeling

Optimization of CAMD techniques 3. Virtual screening enrichment studies: a help or hindrance in tool selection?

(2008) Andrew C. Good et al.   JOURNAL OF COMPUTER-AIDED MOLECULAR DESIGN