3. Which method(s) to use?
It's relatively difficult to advise the use of one virtual screening method over another, given that they all have strengths and weaknesses, but that none of them systematically outperforms the others. The first mistake not to make is to believe that the quality of results depends on the level of complexity of the method. Virtual screening is an exercise in pragmatism, aimed at integrating all possible experimental data to guide the selection of the best method for the given context.
For example, the search for inhibitors of a protein with a known structure, but for which no inhibitor has ever been found, necessarily requires a 3D approach based on the target structure (molecular docking, de novo design). If, on the other hand, numerous inhibitors of different chemical classes are already known, the most effective strategy is to...
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Which method(s) to use?
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