eTOX ALLIES specifications

Information


Unique identifier OMICS_24385
Name eTOX ALLIES
Alternative name Automated pipeLine for Linear Interaction Energy-based Simulations
Software type Pipeline/Workflow
Interface Graphical user interface, Application programming interface
Restrictions to use None
Input data The chemical structure of ligand(s).
Input format SFD
Output data Predictions as well as reliability indices.
Operating system Unix/Linux, Mac OS
Programming languages Python
License GNU General Public License version 2.0
Computer skills Advanced
Stability Stable
Requirements
AMBERTOOLS, ACPYPE, PLANTS or ParaDocks, GROMACS
Maintained Yes

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Maintainer


  • person_outline Daan Geerke <>

Publication for Automated pipeLine for Linear Interaction Energy-based Simulations

eTOX ALLIES institution(s)
AIMMS Division of Molecular Toxicology, Department of Chemistry and Pharmaceutical Sciences, Vrije Universiteit Amsterdam, Amsterdam, The Netherlands
eTOX ALLIES funding source(s)
Supported by the Innovative Medicines Initiative Joint Undertaking under Grant Agreement No. 115002 (eTOX), resources of which are composed of financial contribution from the European Union Seventh Framework Programme (FP7/20072013) and EFPIA companies in kind contribution, the Indonesia Endowment Fund for Education (LPDP) and The Netherlands Organization for Scientific Research (NWO, VIDI Grant 723.012.105).

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