VirtualFlow is developed and maintained primarily at Harvard University.

 

People involved in the VirtualFlow project

  • Tanner Marsh, Harvard University, USA
  • Juan Castillo, Harvard University, USA
  • S√ľleyman Selim, University of Oxford, UK
  • Xiaoyu (Lily) Yu, The Scripps Research Institute, USA
  • Anna (My) Nguyen,¬†College of Saint Benedict & Saint John's University,¬†USA
  • Soumya Prakash Behera, Indian Institute of Technology, India
  • Sorin Draga,¬†University of Bucharest, Romania
  • Dr. Anita Nivedha,¬†Beckman Research Inst. of the City of Hope National Medical Center, USA
  • Jadadish Mahendran,Fellow Robots, USA
  • Moritz Hoffmann, Freie Universit√§t Berlin, Germany
  • Anthony Calderaio,¬†Dycom Industries, USA
  • Dr. Su Wu, Harvard University, USA
  • Dr. Amr Alhossary,¬†Nanyang Technological University, Singapore¬†
  • Dr. Andras Boeszoermenyi, Harvard University, USA
  • P.D. Dr. Konstantin Fackeldey, Technical University Berlin, Germany
  • Prof. Dr. Haribabu Arthanari, Harvard University, USA
  • Prof. Dr. Gerhard Wagner, Harvard University, USA
  • Dr. Christoph Gorgulla, Harvard University, USA (project director, lead developer)

Interested in joining the team? Simply write us an email (address see below). 

 

How to cite

If you are using VirtualFlow, please cite the following papers in relevant publications: 

  • Christoph Gorgulla, Andras Boeszoermenyi, Zi-Fu Wang, Patrick D. Fischer, Paul W. Coote, Krishna M. Padmanabha Das, Yehor S. Malets, Dmytro S. Radchenko, Yurii S. Moroz, David A. Scott, Konstantin Fackeldey, Moritz Hoffmann, Iryna Iavniuk, Gerhard Wagner, Haribabu Arthanari¬†An open-source drug discovery platform enables ultra-large virtual screens.¬†Nature 580, 663‚Äď668 (2020).¬†https://doi.org/10.1038/s41586-020-2117-z
  • Gorgulla, C., Fackeldey, K., Wagner, G., & Arthanari, H. (2020). Accounting of Receptor Flexibility in Ultra-Large Virtual Screens with VirtualFlow Using a Grey Wolf Optimization Method. Supercomputing Frontiers and Innovations, 7(3), 4‚Äď12.¬†https://doi.org/10.14529/jsfi200301

 

Collaborators regarding the REAL database

  • Yurii Morotz, Enamine/Chemspace
  • Irina¬†Iavniuk, Enamine
  • Yehor Malets,¬†Enamine

 

Technical questions and support

If you have technical questions, need support, or found bugs, the best place to address these issues is our community forum:

For developers, any code related issues can be discussed on the GitHub issue trackers:

 

Acknowledgements

  • IT¬†support team of the Freie Universit√§t Berlin
  • RC¬†team of the North German Supercomputing Alliance (HLRN)
  • RC¬†team of the J√ľlich Supercomputing Centre
  • IT and RC¬†teams of the Harvard Medical School
  • RC team of the Faculty of Arts and Sciences (FAS) of¬†Harvard University
  • The creators of the ZINC library
  • The team of Fluid Numerics
  • The support teams of the Google Cloud Platform
  • The support teams of the Amazon Web Services
  • Thomas Sander for his support regarding DataWarrior

 

General correspondence

Dr. Christoph Gorgulla (project director & lead developer)
cgorgulla@g.harvard.edu

Postdoctoral Research Fellow
Harvard University
Boston, MA, USA