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
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
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-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
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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