InhibOx launches Scopius-5 100m compound drug screening database
24 Jan 2011
InhibOx Ltd has launched Scopius-5, a drug-discovery screening database that can store details of 100 million compounds, including 3D models.
The Scopius-5 database platform stores many details of selected compounds, invaluable to those working in drug discovery. They include: multiple-conformation 3D models, shape and charge descriptors, property values and compound availability information, and/or synthetic route details.
To ensure their usefulness in discovery projects, entries are filtered against a set of drug-likeness criteria — structural and physical properties known to be common to almost all pharmaceutical compounds.
Scopius-5 is the result of almost ten years research and investment by InhibOx, aimed to meet the needs of the pharmaceutical and biotech markets for a large, high-value, specialist database to support computer-aided drug discovery processes.
Traditional high-throughput screening (HTS) has proved to be too hit-and-miss, too often; a US$2 billion industry, which sees an average US$1 million spend per project , with a less than 50% success rate  at finding active leads.
Its computational equivalent, virtual screening, if well-designed, should dramatically improve both the costs and hit rates, but too often fails because the datasets used are too restricted in the scope of their chemistry, being based on previous projects, covering different, narrow chemistry requirements. Scopius addresses this problem head on by providing true depth and diversity in its chemistry.
Scopius-5 consists of more than 110 million entries in three distinct sections, each enabling different approaches to lead identification and optimization studies:
Scopius-5 is able to support very large-scale virtual screening studies at practical speeds because each of the 4 billion conformations present in the database is associated with pre-calculated 3D shape and charge descriptors keys, all stored in the efficient Scopius Molecular Key Format (SMKF).
This proprietary technology enables ligand molecular comparisons on the basis of 3D shape and electrostatic charge distribution at speeds thousands of times faster than traditional methods, using InhibOx's unique Fast Molecular Hyperspace Comparison (FMHC) approaches. InhibOx's investment in developing these methods and building this huge, carefully curated database has thus delivered a screening capability far beyond the scope of other systems. The company is now actively involved in projects to extend the proprietary Scopius technology and fast search capabilities to clients' in-house data collections.
“InhibOx has developed Scopius-5 platform with associated fast searching technology giving unique capabilities that will allow innovative computer-aided drug discovery services to biotech research operations and support the work of in-house modeling teams in the pharmaceutical sector,” said Paul Davie, CEO of InhibOx.
“The lack of a well-curated, high value and searchable database of diverse drug candidate molecules has held-back the success of virtual screening and fragment-based design approaches for many years. The innovations at InhibOx, and the advent of cloud computing to support truly large-scale studies, look set to improve dramatically the effectiveness of these disciplines.”
InhibOx continues to research new discovery methodologies to gain further value from Scopius-5, through its collaborations with several leading academic groups and strategic partners in Europe and the USA. One particular focus, in conjunction with the Cambridge Crystallographic Data Centre, is to extend the fast searching methodology across their protein structure databases to enable the efficient and accurate selectivity studies. Announcements on this project are expected in 2011.
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