FlexAID is a
molecular docking
In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in t ...
software that can use small molecules and peptides as ligands and proteins and nucleic acids as docking targets. As the name suggests, FlexAID supports full ligand flexibility as well side-chain flexibility of the target. It does using a soft scoring function based on the complementarity of the two surfaces (ligand and target).
FlexAID has been shown to outperform existing widely used software such as
AutoDock Vina
AutoDock is a molecular modeling simulation software. It is especially effective for protein-ligand docking. AutoDock 4 is available under the GNU General Public License. AutoDock is one of the most cited docking software applications in the res ...
and FlexX in the prediction of binding poses. This is particularly true in cases where target flexibility is crucial, such as is likely to be the case when using homology models. The source code is available on
GitHub
GitHub () is a Proprietary software, proprietary developer platform that allows developers to create, store, manage, and share their code. It uses Git to provide distributed version control and GitHub itself provides access control, bug trackin ...
under
Apache License
The Apache License is a permissive free software license written by the Apache Software Foundation (ASF). It allows users to use the software for any purpose, to distribute it, to modify it, and to distribute modified versions of the software ...
.
Graphical user interface
A
PyMOL
PyMOL is a source-available molecular visualization system created by Warren Lyford DeLano. It was commercialized initially by DeLano Scientific LLC, which was a private software company dedicated to creating useful tools that become universall ...
plugin for FlexAID, NRGsuite, has also been developed by the original authors.
See also
*
Docking (molecular)
In the field of molecular modeling, docking is a method which predicts the preferred orientation of one molecule to a second when a ligand and a target are bound to each other to form a stable complex. Knowledge of the preferred orientation in ...
*
Virtual screening
Virtual screening (VS) is a computational technique used in drug discovery to search libraries of small molecules in order to identify those structures which are most likely to bind to a drug target, typically a protein receptor (biochemistry), r ...
*
List of protein-ligand docking software
References
External links
— Najmanovich Research Group resources
Molecular modelling software
Molecular modelling
Free and open-source software
Software using the Apache license
Free software programmed in C
Free software programmed in C++
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