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?


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 at 17:33

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