Accelerating Therapeutics for Opportunities in Medicine: A Paradigm Shift in Drug Discovery

Conventional drug discovery is long and costly, and suffers from high attrition rates, often leaving patients with limited or expensive treatment options. Recognizing the overwhelming need to accelerate this process and increase success, the ATOM consortium was formed by government, industry, and academic partners in October 2017. ATOM applies a team science and open-source approach to foster a paradigm shift in drug discovery. ATOM is developing and validating a precompetitive, preclinical, small molecule drug discovery platform that simultaneously optimizes pharmacokinetics, toxicity, protein-ligand interactions, systems-level models, molecular design, and novel compound generation. To achieve this, the authors of this article developed the ATOM Modeling PipeLine (AMPL) to enable advanced and emerging machine learning (ML) approaches to build models from diverse historical drug discovery data. The authors designed this modular pipeline to couple with a generative algorithm that optimizes multiple parameters necessary for drug discovery. ATOM's approach is to consider the full pharmacology and therapeutic window of the drug concurrently, through computationally driven design, thereby reducing the number of molecules that are selected for experimental validation. Here, the authors discussed the role of collaborative efforts such as consortia and public-private partnerships in accelerating cross disciplinary innovation and the development of open-source tools for drug discovery.