Collaboration to Bring Expert Toxicity Prediction to Chemists’ Desktops

Optibrium and Lhasa Ltd have announced a technology collaboration agreement. Lhasa’s Derek Nexus™ platform for knowledge-based prediction of compound toxicity will be integratedas an optional plug-in module for Optibrium’s StarDrop software, that guides the design and selection of high quality compounds in drug discovery. The combination of these technologies will enable chemists to intuitively balance the reduction of toxicity risk with the other requirements for a successful, safe and efficacious drug in hit-to-lead and lead optimisation. An easy-to-use reporting feature will facilitate collaboration between chemists and expert toxicologists to interpret and understand the relevance of a potential liability, enabling effective, early decision-making regarding the prioritisation of chemistries early in the drug discovery process.

Toxicity of drug candidates is a major cause of expensive, late-stage failure in pre-clinical and clinical development. Lhasa’s Derek Nexus technology uses data from published and donated (unpublished) sources, including a collaboration agreement with the US Food and Drug Administration, to identify structure-toxicity relationships and alert scientists to the potential for compounds to cause toxicity.

Optibrium’s StarDrop software platform intuitively guides decisions on the design and selection of compounds with a high chance of success against a drug discovery project’s objectives. StarDrop’s unique probabilistic scoring approach to multi-parameter optimisation allows predicted and experimental data to be given appropriate weights when balancing the many requirements for a high quality lead or candidate compound. These include potency against the therapeutic target(s), selectivity against off-targets, and appropriate absorption, distribution, metabolism, elimination and toxicity (ADMET) properties.

The new Derek Nexus module in StarDrop will provide chemists with a prediction of the likelihood of a compound causing toxicity in over 40 endpoints, including mutagenicity, hepatotoxicity and cardiotoxicity. Furthermore, the region of a compound triggering an alert will be highlighted using StarDrop’s Glowing Molecule™ visualisation, helping to guide the redesign of compounds to avoid the potential toxic liability.