VirtualFlow Ants
We have added support of the docking program PLANTS [1] and the closely associated molecule preparation program SPORES [2] to VirtualFlow [3]. The new feature/module is called VirtualFlow Ants.
Using PLANTS and SPORES within VirtualFlow Ants
Information on how to use VirtualFlow Ants can be found here in the documentation:
Installation of PLANTS/SPORES:
Configuring PLANTS in the context of VirtualFlow:
Citations/References
If you use VirtualFlow Ants, please cite VirtualFlow, as well as the original papers of SPORES and PLANTS:
[1] PLANTS: Application of Ant Colony Optimization to Structure-Based Drug Design
Korb, O.; Stützle, T.; Exner, T. E.
[2] The Influence of Protonation States on Protein-Ligand Docking Results
ten Brink, T.; Exner, T. E. J.Chem.Inf.Model. 49, 1535-1546 (2009)
[3] Gorgulla, C., Boeszoermenyi, A., Wang, Z., Fischer, P. D., Coote, P. W., Padmanabha Das, K. M., Malets, Y. S., Radchenko, D. S., Moroz, Y. S., Scott, D. A., Fackeldey, K., Hoffmann, M., Iavniuk, I., Wagner, G., & Arthanari, H. (2020). An open-source drug discovery platform enables ultra-large virtual screens. Nature, 580(7805), 663–668. https://doi.org/10.1038/s41586-020-2117-z