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Optibrium and Lhasa seek to bring better toxicity prediction to chemistsí desktops
by Jeffrey Bouley  |  Email the author


CAMBRIDGE and LEEDS, U.K.óOptibrium Ltd. and Lhasa Ltd., providers of software for compound design, selection and property prediction, have announced a technology collaboration agreement under which 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, which guides the design and selection of high quality compounds in drug discovery.
The combination of these technologies will, the company's say, "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 preclinical and clinical development, the company's note, and Lhasa's Derek Nexus technology uses data from published and donated, unpublished sources, including a collaboration agreement with the U.S. Food and Drug Administration, to identify structure-toxicity relationships and alert scientists to the potential for compounds to cause toxicity.  

"Scientists are under unprecedented pressure to increase efficiency through compound design and selection," noted David Watson, CEO of Lhasa. "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."  
For its part, Optibrium's StarDrop software platform is designed to intuitively guide decisions on the design and selection of compounds with a high chance of success against a drug discovery project's objectives. StarDrop's probabilistic scoring approach to multi-parameter optimisation is said to be "unique" and to allow 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 targets, selectivity against off-targets, and appropriate absorption, distribution, metabolism, elimination and toxicity (ADMET) properties.  

"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," said Matthew Segall, CEO of Optibrium. "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."  
The new Derek Nexus module in StarDrop will provide chemists with a prediction of the likelihood of a compound causing toxicity in more than 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, the companies say, 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.  
The new Derek Nexus module for StarDrop will be available later this year.
SOURCE: Lhasa/Optibrium news release
Code: E02151301



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