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Furthermore, potential off-targets of torcetrapib were predicted by a reverse docking approach.
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A reverse docking algorithm, the opposite of a "direct" docking approach, was conducted by CDOCKER to hunt for potential targets of torcetrapib based on the enriched signaling pathways.
Finally, a reverse docking algorithm in silico between torcetrapib and transmembrane receptors was conducted to identify the potential off-targets.
The potential anti-angiogenesis targets of Lenalidomide derivatives were virtual screened on Auto-Dock 4.0 by using reverse docking method.
Reverse docking, a flexible ligand-receptors inverse docking program, conducted computer-automated search of potential targets of a small molecule by docking it to a cavity of each receptor.
Chemical structures of all ligands utilized in reverse docking protocol were generated by CambridgeSoft ChemOffice 2008.
Reverse docking approach, the opposite of the direct docking method firstly proposed by Chen et al. [ 11], could identify probable binding proteins for a specific small molecule.
The subunits are first detached and then re-docked by a protein docking method.
The anticipated analogy of these four compounds was evaluated by a computational docking study with the flexible docking program Fleksy.
Calcineurin recognizes substrates via a docking motif (PxIxIT or variants thereof), typically also accompanied quite a distance upstream by a secondary docking site (LxVP) (Roy and Cyert, 2009).
Somewhat unexpectedly, these two compounds docked in a reverse binding mode compared to CA II: in CA XII the benzothiazole ring of these ligands is flipped).
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