AI - De Novo Molecule Design

With the slow down and shutdown of a large portion of society due to the COVID-19 virus, I took this as an opportunity to learn something new. Here are the results of my twelve week deep dive into pharmaceutical AI. On average, it takes ten years and costs $2.6 billion dollars to take a drug from the point of understanding the root cause of a disease to its availability in the marketplace. A large portion of this time and effort/cost is because we are literally looking for a needle in a haystack. We are looking for the one molecule that can turn off a disease at the molecular level in a solution space of between 10³⁰ to a google (yes, 10¹⁰⁰) synthetically feasible molecules. The chemical solution space is too vast to be efficiently screened for the particular molecule of interest.