Addressing toxicity risk when designing and selecting compounds in early drug discovery

Prioritising compounds with a lower chance of causing toxicity, early in the drug discovery process, would help to address the high attrition rate in pharmaceutical R&D. Expert knowledge-based prediction of toxicity can alert chemists if their proposed compounds are likely to have an increased likelihood of causing toxicity. We will discuss how multiparameter optimisation approaches can be used to balance the potential for toxicity with other properties required in a high-quality candidate drug, giving appropriate weight to the alert in the selection of compounds. Furthermore, we will describe how information about the region of a compound that triggers a toxicity alert can be interactively visualised to guide the modification of a compound to reduce the likelihood of toxicity.