Optibrium and Lhasa seek to bring better toxicity prediction to chemists’ desktops

CAMBRIDGE and LEEDS, U.K.—OptibriumLtd. and Lhasa Ltd., providers of software for compound design, selection andproperty prediction, have announced a technology collaboration agreement under which Lhasa's Derek Nexus platform for knowledge-based prediction of compoundtoxicity will be integrated as an optional plug-in module for Optibrium'sStarDrop software, which guides the design and selection of high qualitycompounds in drug discovery.

The combination of these technologies will, the company's say, "enablechemists to intuitively balance the reduction of toxicity risk with the otherrequirements for a successful, safe and efficacious drug in hit-to-lead andlead optimization. An easy-to-use reporting feature will facilitatecollaboration between chemists and expert toxicologists to interpret andunderstand the relevance of a potential liability, enabling effective, earlydecision-making regarding the prioritization of chemistries early in the drugdiscovery process."

Toxicity of drug candidates is a major cause ofexpensive, late-stage failure in preclinical and clinical development, the company's note, and Lhasa'sDerek Nexus technology uses data from published and donated, unpublishedsources, including a collaboration agreement with the U.S. Food and DrugAdministration, to identify structure-toxicity relationships and alertscientists to the potential for compounds to cause toxicity.

"Scientists areunder unprecedented pressure to increase efficiency through compound design andselection," noted David Watson, CEO of Lhasa. "We are excited by this collaboration,which presents scientists with high-level toxicity predictions at an earlystage in compound development, in an interface that supports their workflow andenables effective decision-making."

For its part, Optibrium's StarDrop software platform is designed tointuitively guide decisions on the design and selection of compounds with a high chance ofsuccess against a drug discovery project's objectives. StarDrop'sprobabilistic scoring approach to multi-parameter optimisation is said to be "unique" and to allow predictedand experimental data to be given appropriate weights when balancing the manyrequirements for a high-quality lead or candidate compound. These includepotency against the therapeutic targets, selectivity against off-targets, andappropriate absorption, distribution, metabolism, elimination and toxicity(ADMET) properties.

"Prediction of toxicity is a key requirement for our users and a majorchallenge for the industry. We are very happy to be working with the leadingexperts in the field of knowledge-based toxicity prediction to bring thisstate-of-the art technology to our users' desktops," said Matthew Segall, CEO of Optibrium. "In addition to this newagreement with Lhasa, our ongoing collaborations with Cresset and DigitalChemistry demonstrate our commitment to provide access to the bestcomputational methods through our user-friendly StarDrop environment. Wecontinue to explore new collaborations with leading groups to further thisgoal."

The new Derek Nexus module in StarDrop willprovide chemists with a prediction of the likelihood of a compound causingtoxicity in more than 40 endpoints, including mutagenicity, hepatotoxicity andcardiotoxicity.

Furthermore, the region of a compound triggering an alert willbe highlighted using StarDrop's Glowing Molecule visualization, helping toguide the redesign of compounds to avoid the potential toxic liability. StarDrop's interactive design capabilities and Glowing Molecule visualizationguide the exploration of strategies to redesign compounds and improve theiroverall balance of properties. Combined with interactive chemical spacevisualization, R-group analysis and data analysis, the companies say, StarDrop provides acomprehensive platform for the design and selection of compounds, supported byadditional plug-in modules providing: ADME QSAR models; prediction of P450metabolism; robust generation and validation of QSAR models; 3D structure-activityrelationships using Cresset's Field technology; and rapid exploration ofvirtual chemistry using medicinal chemistry transformations, precedentedbioisostere replacements and virtual library enumeration.

The new Derek Nexus module for StarDrop will beavailable later this year.

SOURCE: Lhasa/Optibrium news release