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.
Optibrium Ltd, 7221 Cambridge Research Park, Beach Drive, Cambridge CB25 9TL, UK. Electronic address: matt.segall@optibrium.com.
Matthew D
MD
Segall
Lhasa Limited, 22-23 Blenheim Terrace, Woodhouse Lane, Leeds LS2 9HD, UK.
Chris
C
Barber
D000818:Animals; D015195:Drug Design; D055808:Drug Discovery / Q000379:methods* / Q000639:trends; D064420:Drug-Related Side Effects and Adverse Reactions / Q000517:prevention & control; D006801:Humans; D004364:Pharmaceutical Preparations / Q000737:chemistry; D012307:Risk Factors
D004364:Pharmaceutical Preparations