Large Scale Virtual Screening

Bringing Billion Molecule Scale Searching To Your Browser

LSVS-1

Bringing billion molecule scale searching to your browser

 

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Citations

  1. Drew, K. L.; Baiman, H.; Khwaounjoo, P.; Yu, B.; Reynisson, J., Size estimation of chemical space: how big is it? J Pharm Pharmacol 2012, 64, 490-5.
  2. Bohacek, R. S.; McMartin, C.; Guida, W. C., The art and practice of structure-based drug design: A molecular modeling perspective. Med Res Rev 1996, 16, 3-50.
  3. Enamine REAL library. https://enamine.net/library-synthesis/real-compounds/real-database
  4. Grebner, C.; Malmerberg, E.; Shewmaker, A.; Batista, J.; Nicholls, A.; Sadowski, J., Virtual screening in the cloud: How big is big enough? J Chem Inf Model 2019.
  5. Lyu, J.; Wang, S.; Balius, T. E.; Singh, I.; Levit, A.; Moroz, Y. S.; O'Meara, M. J.; Che, T.; Algaa, E.; Tolmachova, K.; Tolmachev, A. A.; Shoichet, B. K.; Roth, B. L.; Irwin, J. J., Ultra-large library docking for discovering new chemotypes. Nature 2019, 566, 224-229.
  6. Hawkins, P. C. D.; Skillman, A. G.; Nicholls, A., Comparison of Shape-Matching and Docking as Virtual Screening Tools. J Med Chem 2007, 50, 74-82.
  7. Kumar, A.; Zhang, K. Y. J., Advances in the Development of Shape Similarity Methods and Their Application in Drug Discovery. Front Chem 2018, 6, 315.
  8. McGann, M., FRED and HYBRID docking performance on standardized datasets. J Comput Aided Mol Des 2012, 26, 897-906.

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