Product News: InhibOx Launches the World's First 100 Million Compound 3D Candidate Design Database

17 Dec 2010

InhibOx Ltd announces the launch of Scopius-5 - the world's largest currently available drug discovery screening database and the first system to pass 100 million compounds. Scopius-5 is a unique and powerful resource that will enable new levels of innovation and rigor to screening processes in drug discovery.

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 USD 2 billion industry, which sees an average USD 1 million spend per project (1), with a less than 50 per cent success rate (2) 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 data sets 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-CSpace: 8.5 million compounds available for immediate ordering and use in screening processes, enabling projects to be kick-started quickly by testing initial hypotheses. More than 5.4 million of these pass InhibOx's filters for traditional drug-likeness.
• Scopius-VSpace: 102 million readily accessible compounds, created in simple 1- or 2-step synthetic processes using well-validated, documented chemistries from starting points in Scopius-CSpace. All entries are fully curated and pass InhibOx's filters for drug-likeness. Scopius-VSpace is thus a rich source of new ideas and potential leads in discovery processes.
• Scopius-FSpace: An extensive library of 3D fragment models, extracted in tightly-defined fragmentation processes from the available compounds in Scopius-CSpace, with vectors defined to support fragment-based design studies, using InhibOx's LOx suite.

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.”