Virtual screening , protein ligand docking, MD simulation, FEP free energy calculations and the QM/MM approach have all been widely applied in optimization for drug discovery.

Which drugs that have been recently developed involved any of those methods in their development?


1 Answer 1


In my opinion, there are no new drug molecules totally designed by computer. These designed drug molecules with CADD must be tested with many experiments.

Here is a review paper about the current and future of CADD: https://www.sciencedirect.com/science/article/pii/B978012816125800002X

And take a look at Wikipedia: https://en.wikipedia.org/wiki/Drug_design. There are many cases in which CADD helps.

  • $\begingroup$ Of course a new drug requires a series of in vitro assays as well as clinical trials. But at primary stage, especially for hit discovery and lead optimization, CADD might plays an important role. $\endgroup$
    – Paulie Bao
    Mar 20, 2021 at 17:33

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