Optibrium and Lhasa Limited Collaborate to Bring High Level, Expert Toxicity Prediction to Chemists’ Desktops

05 Feb 2013
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Optibrium and Lhasa Limited, providers of software for compound design, selection and property prediction, today announce a technology collaboration agreement. Lhasa’s Derek Nexus™ platform for knowledge-based prediction of compound toxicity will be integrated as 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 optimization. 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 prioritization 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 Lhasa’s Derek Nexus technology uses data from published and donated (unpublished) sources, including a collaboration agreement with the US Food and Drug Administration, to identify structure-toxicity relationships and alert scientists to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 optimization 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™ visualization, helping to guide the redesign of compounds to avoid the potential toxic liability. StarDrop’s interactive design capabilities and Glowing Molecule™ visualization guide the exploration of strategies to redesign compounds and improve their overall balance of properties. Combined with interactive chemical space visualization, R-group analysis and data analysis, StarDrop provides a comprehensive platform for the design and selection of compounds, supported by additional plug-in modules providing: ADME QSAR models; prediction of P450 metabolism; robust generation and validation of QSAR models; 3D structure-activity relationships using Cresset’s Field technology; and rapid exploration of virtual chemistry using medicinal chemistry transformations, precedented bioisostere replacements and virtual library enumeration.

Matthew Segall, CEO of Optibrium, commented, “Prediction of toxicity is a key requirement for our users and a major challenge for the industry. We are very happy to be working with the leading experts in the field of knowledge-based toxicity prediction to bring this state-of-the art technology to our users’ desktops. In addition to this new agreement with Lhasa, our ongoing collaborations with Cresset and Digital Chemistry demonstrate our commitment to provide access to the best computational methods through our user-friendly StarDrop environment. We continue to explore new collaborations with leading groups to further this goal.”

David Watson, CEO of Lhasa, added, “Scientists are under unprecedented pressure to increase efficiency through compound design and selection. We are excited by this collaboration which presents scientists with high level toxicity predictions at an early stage in compound development, in an interface that supports their workflow and enables effective decision-making."

The new Derek Nexus module for StarDrop will be available later this year. For a preview of this exciting new technology integration, please visit Lhasa’s stand (#1228) at the upcoming Society of Toxicology meeting in San Antonio, Texas from March 10 - 14 or Optibrium’s stand (#708) at the American Chemical Society Spring National Meeting in New Orleans, Louisiana from April 7 to 11.

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