Optibrium and Digital Chemistry announce technology collaboration to guide drug discovery

Wednesday, 05 December, 2012

Optibrium and Digital Chemistry, providers of software and database solutions for drug discovery, have announced an agreement to collaborate on the integration of Digital Chemistry’s Bioster database of precedented bioisostere replacements with Optibrium’s StarDrop software suite. This combination will allow drug discovery teams to quickly identify novel, high-quality compounds based on the Bioster molecular transformations and prioritise these within StarDrop’s intuitive environment that guides the design and selection of compounds with an optimal balance of properties.

The Bioster database contains over 25,000 bioisostere replacements, hand curated from the literature by Dr István Ujváry, and is distributed exclusively by Digital Chemistry. As part of the collaboration with Optibrium, the database will be converted into transformations that can be applied in StarDrop’s Nova module, which automatically generates new, chemically relevant compound structures to stimulate the search for high-quality chemistry related to initial hit or lead compounds.

The combined functionality of Nova and Bioster will allow for the application of this comprehensive database of precedented bioisostere replacements to generate novel structures with a high likelihood of biological activity and synthetic accessibility. StarDrop’s capabilities for multiparameter optimisation and predictive modelling will allow efficient prioritisation of the resulting compound ideas to identify those with the best chance of achieving the property profile required for a successful drug.

The applications of these technologies extend throughout the drug-discovery process, including the rigorous exploration of chemistries around early hits, scaffold hopping to overcome issues with a lead series or to identify diverse backup series and protection of patent space around a candidate drug.

Matthew Segall, CEO of Optibrium, said, “We are very pleased to announce our collaboration with Digital Chemistry. This furthers our ongoing strategy to work with other leading developers of informatics solutions in drug discovery to provide project teams with seamless access to the best technologies to guide the efficient discovery of novel, high-quality drugs.”

Julian Hayward, Managing Director of Digital Chemistry, added, “The deployment of Bioster data within a predictive software environment fulfils a long-held ambition to enhance the usefulness of this uniquely valuable database for the discovery of novel active compounds. The ability to generate highly focused libraries of both ‘obvious’ and ‘non-obvious’ drug candidates in this manner, will, no doubt, be a welcome addition to the armoury of drug discovery tools.”

Dr István Ujváry, Managing Director of iKem and developer of Bioster, said, “Since its conception two decades ago, Bioster has strived to analyse and catalogue historically documented fragment replacement strategies to assist medicinal and pesticide chemists in their quest for new bioactive molecules. The sophisticated Nova module of Optibrium’s StarDrop software suite offers an exciting new tool for navigation through the chemical space of sets of bioisosteric and other transformations of this unique database. I am certain that the collaboration between Optibrium and Digital Chemistry will result in a versatile and popular new product.”

The results of this collaboration will be available in a future version of StarDrop, expected to be released during 2013.

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