LOx offers a new pharmacophoric linking approach, integrated with Scopius, the largest available curated 3D compound and fragment database
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.
InhibOx
www.inhibox.com
