Beyond trial and error: Leveraging advanced software for Therapeutic discovery

Abstract

In drug discovery, efficiency and precision are crucial elements that play pivotal roles in saving lives, time, and financial resources while pursuing groundbreaking advancements. To aid this, commercial software platforms are explicitly crafted. These platforms leverage the power of classical with quantum mechanics, machine learning and artificial intelligence to predict molecular behaviours and interactions, moving beyond traditional trial-and-error methods. These approaches fundamentally revolutionize identifying, designing, and optimizing potential drug candidates. This review compares commercial tools such as Discovery Studio, Molecular Operating Environment (MOE) and Schrödinger. Our focus is primarily on Schrödinger due to our hands-on experience on it. In addition to the comparison, we highlight Schrödinger's modules, advantages, achievements, and capacity to streamline the discovery of PROTACs, small molecule inhibitors, and antibodies.