Octopus: a platform for the virtual high-throughput screening of a pool of compounds against a set of molecular targets

Octopus is an automated workflow management tool that is scalable for virtual high-throughput screening (vHTS). It integrates MOPAC2016, MGLTools, PyMOL, and AutoDock Vina. In contrast to other platforms, Octopus can perform docking simulations of an unlimited number of compounds into a set of molec...

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Veröffentlicht in:	Journal of molecular modeling 2017, Vol.23 (1), p.26-11, Article 26
Hauptverfasser:	Maia, Eduardo Habib Bechelane, Campos, Vinícius Alves, dos Reis Santos, Bianca, Costa, Marina Santos, Lima, Iann Gabriel, Greco, Sandro J., Ribeiro, Rosy I. M. A., Munayer, Felipe M., da Silva, Alisson Marques, Taranto, Alex Gutterres
Format:	Artikel
Sprache:	eng
Schlagworte:	Assaying Bioassays Brazilian Symposium of Theoretical Chemistry (SBQT 2015) Case studies Characterization and Evaluation of Materials Chemistry Chemistry and Materials Science Computer Appl. in Life Sciences Computer Applications in Chemistry Data banks Malaria Molecular docking Molecular Medicine Octopuses Original Paper Screening Software Theoretical and Computational Chemistry
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