The classic drug design idea is to design compounds that can bind to a given target. The idea of reverse docking is just the opposite. The technology is to dock a compound with known biological activity with the three-dimensional structure of all binding sites in a given protein database, and the protein that can be docked is further verified by experimental methods.
The main steps of using reverse docking and biotechnology for target identification are:
Unlike traditional molecular docking, AI-based reverse docking is used to identify receptors for a given ligand in a large number of crystal structures. It can be used to discover new targets for existing drugs and natural compounds, reposition drugs to replace drug indications, and detect adverse drug reactions and drug toxicity. Generally, AI-based reverse docking (drug relocation) to perform drug relocation requires the following steps:
(1) data set collection;
(2) data set partition;
(3) calculation and modeling of molecular descriptors;
(4) Overall learning;
(5) Retrospective screening activities;
(6) Establish a positive predictive value surface and select an appropriate score threshold;
(7) Prospective virtual screening;
(8) Molecular docking;
(9) Reverse docking score.
Figure 2. AI assisted reverse docking.( Liu B, et al. 2019)
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Reverse docking provides a list of potential target proteins for further research. Drug target determination is the first step in drug discovery. As one of the strategies to complement experimental methods, reverse docking has become one of the effective tools to determine the potential targets of a given compound, not only for target confirmation, but also for predicting toxicity and adverse effects Side effects can also be used to discover unknown and novel targets for drugs or natural compounds. If you need reverse docking service, please feel free to contact us.
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