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I spent three years working in structure-based drug discovery before I understood that its fundamental assumption, that intermolecular force fields derived from in vacuuo small-molecule measurements can predict large-molecule interactions in water, was utterly wrong.
Same! But for me it was just about a year. 2003. Really threw myself at the water ligand van der waals thing
similar boat…did "drug design" in 90s…left & looked into it again 20 years later…little new science/ideas (just faster computers)
How would you approach drug design now if starting from scratch and having adequate funding? (Asking for a friend).
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