FS-Mol: Bringing Deep Learning to Early-Stage Drug Discovery
The drug development process is an iterative one that consists of discovery, design, and testing. Historically, drugs were derived from plants and discovered through trial-and-error experiments. Fortunately, this drug discovery process now occurs in a lab, with each iteration of custom-designed compounds producing a more promising candidate. While much safer and more effective, this process takes a great deal of time and money. In fact, it can take over 10 years to bring a single drug from the first stages of development to market and cost between $1–2 billion. A significant time investment occurs in the early stages—during the multiple cycles of designing and synthesizing new candidate molecules, testing them, and determining which molecular properties to improve before starting the cycle again. In fact, the steps