Yup, I used to do small molecule work as well. I remember when we were doing some early optimizing work and we had the computational chemists do some calculati

Yup, I used to do small molecule work as well. I remember when we were doing some early optimizing work and we had the computational chemists do some calculations on how to optimize drug binding to the receptor. "Oh, just put a methyl group here and you'll improve binding by 10x". So we go and make the molecule and a few weeks later (it wasn't a trivial change) we go and run the assay and.... the binding is 1000x worse. No doubt the computational methods have gotten better since this story happened, but our understanding of biology is so limited that even using AI to incorporate all known biology into a prediction isn't going to give you great results. I do see it helping in the sense of guiding optimizing - "try and improve binding on this part of the molecule", but we're very, very far away from entering some data into a model and it spitting out a result that solves all the issues at hand.