Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery

In this blog post I’ll be taking a look at C2026 (Grand Challenges for Predictive Modeling in Small Molecule Drug Discovery) which has been published as a ChemXriv preprint. A well-organized grand challenge can indeed help focus scientific research effort on the most important challenges and I think the authors put it well with their statement:While there is substantial enthusiasm (particularly around AI) for revolutionizing drug discovery, this moment demands sharper problem definition.In my view, however, C2026 could be better organized (for example, I would question why covalent binding is in DOMAIN: CHEMISTRY while pKa is in DOMAIN: PHARMACOLOGY). Nevertheless, the article is still at the preprint stage and my feedback will hopefully be helpful for the authors. I’ll direct readers to a recent blog post (The objectives of drug design) in which in which I suggest that it can be helpful to see design of drugs in terms of on-target bioactivity (good things that drugs do to the human…