Approved drugs have well-studied toxicity profiles and are readily available at scale for discovering new synergistic drug combinations. However, the sheer number of available and possible drug-like molecules and an exponential number of their combinations make finding new therapeutic combinations highly inefficient by experimental means. High-throughput combinatorial screening is an established approach to identifying new synergistic drug combinations ; due to the exceedingly large number of unique chemical combinations, this approach is restrictive. In this context, in silico methods present an efficient complement to HTS and in vitro screening. .