VirtualFlow is developed and maintained primarily at Harvard University.

 

People involved in the VirtualFlow project

  • Dr. Ming Tang,¬†Queensland University of Technology, Australia
  • Minkai Li, Harvard University, USA
  • Alexander Hasson, University of Oxford, UK
  • Dr. Abhishek Kumar, India
  • Mohammad Haddadnia, University of Toronto, Canada
  • Akshat Nigam, Stanford, USA
  • Aditya Kumar, Technical University Berlin, Germany
  • MD Christopher Secker, MDC Berlin, Germany
  • Tanner Marsh, Harvard University, USA
  • Ella¬†Rajaonson, University of Toronto, Canada
  • Soumya Prakash Behera, Indian Institute of Technology, India
  • S√ľleyman Selim, University of Oxford, UK
  • Yehor Malets,¬†National Academy of Science of Ukraine, Ukraine.
  • MInko Gehev, Google, USA
  • Dr. Sorin Draga,¬†University of Bucharest, Romania
  • Moritz Hoffmann, Freie Universit√§t Berlin, Germany
  • Dr. Matt Koop, AWS, USA
  • Dr, Pierre-Yves¬†Aquilanti AWS, USA
  • Dr. Amr Alhossary,¬†Nanyang Technological University, Singapore
  • Dr. Anita Nivedha,¬†Beckman Research Inst. of the City of Hope National Medical Center, USA
  • Dr. Christoph Gorgulla, Harvard University, USA (project director, lead developer)
  • 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)

Former contributors

  • Anna (My) Nguyen,¬†College of Saint Benedict & Saint John's University,¬†USA
  • Xiaoyu (Lily) Yu, The Scripps Research Institute, USA
  • Juan Castillo, Harvard University, USA
  • Jadadish Mahendran,Fellow Robots, USA
  • Dr. Su Wu, Harvard University, USA
  • Dr. Andras Boeszoermenyi, Harvard University, USA
  • Anthony Calderaio,¬†Dycom Industries, USA
  • Jamie Kinney, Google, USA

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
  • Gorgulla, C., √áńĪnarońülu, S.S., Fischer, P.D., Fackeldey, K., Wagner, G. and Arthanari, H., 2021. VirtualFlow Ants‚ÄĒUltra-Large Virtual Screenings with Artificial Intelligence Driven Docking Algorithm Based on Ant Colony Optimization.¬†International Journal of Molecular Sciences,¬†22(11), p.5807.¬†https://doi.org/10.3390/ijms22115807
  • Gorgulla, C., Fackeldey, K., Wagner, G. and 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), p.4.¬†https://dx.doi.org/10.14529%2Fjsfi200301

 

Collaborators regarding the REAL database

  • Yurii Morotz, Enamine/Chemspace
  • Irina¬†Iavniuk, 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
  • ChemAxon for free licenses to their software
  • 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)

Research Associate 
Harvard University
Boston, MA, USA

cgorgulla@g.harvard.edu
http://christophgorgulla.info/