AI optimizes the quest for small molecules

Our scientists harness rapidly evolving tech in small molecule lead optimization, which aims to improve biological activity, target selectivity and potential for toxicity

February 26, 2025

The aim in lead optimization is to improve biological activity, target selectivity and potential for toxicity. During this phase of drug discovery, we use artificial intelligence and machine learning (AI/ML) to enhance the properties of lead compounds and evaluate their effects on various biological properties.

The landscape for AI/ML is evolving and maturing at an incredible rate. The convergence of increasing access to relevant data, exponentially available computing power, and advancements in deep-learning algorithms has led to unprecedented opportunities to dramatically accelerate and improve the discovery of new drugs.