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Inhibox Ltd. Announces Lox - A New System for Versatile Fragment-Based Design

10/28/2010 1:46:51 PM

Oxford, UK, October 28th, 2010 - InhibOx Ltd today announces LOx 2.0 - a flexible new system to identify and optimize drug lead candidates through preserving and linking critical features with new scaffolds. Lox 2.0 carries fragment-linking tools a stage further and delivers a powerful approach for drug discovery scientists seeking to alter the core scaffold of a lead series to maximize activity, optimize physical properties and to create novel intellectual property.

The launch of LOx 2.0 adds to InhibOx’s growing platform of innovative computational drug discovery tools available to its customers in the life science industries. LOx 2.0 works seamlessly with InhibOx’s newly-extended Scopius, the world’s largest curated database of 3D structures and properties.

“There has long been a need for a truly flexible fragment-based design approach. The launch of LOx 2.0 meets that need and reinforces InhibOx’s position as an innovator, bringing new scale and rigor to computational lead identification and optimization processes,” said Paul Davie, Chief Executive Officer of InhibOx. “The company’s pioneering use of cloud computing technology, coupled with the Scopius database and proprietary search tools, puts InhibOx in a unique position to deliver the highest quality computer-aided drug discovery services and Software-as-a-Service capabilities to our growing customer base.”

Until now, simple fragment-linking design tools have suffered from the limitation of being often based on a two-bond vector linking method. LOx 2.0, in contrast, offers a general 3D fit to any number of vectors or atom positions. This delivers far more rigor and flexibility to the approach, and enhances the diversity of the resulting hit lists. LOx 2.0 is also uniquely flexible – it allows users to vary its operation from a focused tool with tightly defined fragment sets and synthetic chemistries, perhaps to match in-house chemistry capabilities, through to a totally unrestricted de novo design approach to generate new ideas.

LOx 2.0 benefits from being built on the newly extended Scopius 4.2 drug candidate database, which now incorporates F-Space, an extensive fragment library developed directly from 7.3 million available compounds and an invaluable resource for scientists seeking new ideas and novel intellectual property. Scopius itself now holds 80 million available or readily accessible drug candidates molecules, including full 3D structures, multiple conformations, shape and charge descriptors, physical properties and synthesis data. It is the largest curated source of drug-like molecules available to research scientists. Scopius is the cornerstone of InhibOx’s technology array which enables rigorous ligand-, receptor- and now fragment-based screening to support lead identification and optimization projects.

LOx 2.0 incorporates a new library of methods for refining and ranking the resulting search outputs, including approaches to avoid steric clashes with the receptor and rank lists on shape similarity; to measure critical pharmacophoric feature overlap; and to use energy minimization to optimize candidates’ fit to the lead or receptor target. LOx works hand-in-hand with SuperStar, the knowledge-based system for analyzing and validating interactions in the target pocket, developed by the Cambridge Crystallographic Data Centre, a strategic partner of InhibOx.

Previous versions of LOx were tested extensively in-house by InhibOx throughout the last year, in parallel with real-world drug discovery projects. LOx 2.0 is available now. The scientific advances behind the system were presented by Dr Richard Cooper, InhibOx’s Senior Software Architect, at the “Fragment-based Lead Discovery Conference 2010” in Philadelphia, 10th-13th October 2010.

About InhibOx –

InhibOx delivers novel and effective computational methods for drug discovery to improve the productivity of lead and candidate identification and optimization, through consultancy and software-as-a-service channels. The company is a pioneer in the application of cloud computing to drive very large scale computation at high accuracy, bringing rigorous full-spectrum computational drug discovery processes to bear in pharmaceutical and biotech research. InhibOx was founded by Professor W. Graham Richards, former Chairman of Chemistry at the University of Oxford and world-leading computational chemist. The company grew from the outstandingly successful Screensaver Lifesaver project which involved some 3.5 million personal computers in over 200 countries: the world's biggest computational chemistry experiment finding lead compounds to inhibit cancer targets, anthrax and smallpox. Since then, InhibOx has built up a proprietary technology platform in computer-aided drug design, funded by VCs, private investors, Oxford University and EU grants. Ongoing activities comprise the development of entirely novel computational drug discovery methods; building Scopius, the world’s largest curated database of 3D structures and properties, and their delivery to the life science industries.


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