Scopius-CSpace v6 released
April 9, 2012
CCDC partner InhibOx have announced the release of Scopius-CSpace v6, the world’s largest available curated 3D compound and fragment database, as detailed in the following press release:
Oxford, UK, April 10th, 2012. InhibOx Ltd, the specialist in novel and effective computational methods for drug discovery, today announces the launch of Scopius-CSpace v6.0 – the only available-chemicals database which features fully-analyzed multi-conformer 3D structures, with shape and multiple property descriptors, all pre-calculated to enable ultrafast ligand matching studies. Scopius-CSpace v6.0 has increased in size from 8.4 million to 12.8 million entries with the new release. The scopius platform, with InhibOx’s proprietary 5D search capabilities, helps drug discovery scientists to widen dramatically the chemical space they explore in the search for new lead candidates. Scopius-CSpace significantly shortens initial discovery design-buy-test cycles through its real-time data coupling with the single-
source MolPort sample delivery capability – giving scientists high levels of confidence that the entries in the database really are available for order and rapid delivery.
Scopius now includes 12.8 million unique available chemicals and 102 million drug-like molecules which are easily accessible through standard medicinal chemistry synthetic routes. It is rigorously curated to remove salts, correct protonation and remove duplicates. It features an average of 80 low energy conformations for each entry, ensuring that 3D shape searches are meaningful, and do not miss potentially interesting candidates. Calculated descriptors include 3D shape, charge and lipophilicity. It is the world’s largest and highest-quality publicly available database for computer-aided drug discovery and virtual screening.
InhibOx has made important informatics enhancements to Scopius, as well as expanding content. The system is now provided in an SQL format, improving 2D as well as higher dimensional searching. It includes two new user interface modules. Scopius-CScape is a web interface which facilitates rapid relational 2D structure and property searches. Scopius-eScape is the new web interface for 3-, 4- and 5-
D searching. The whole system is cloud enabled, allowing local or remote hosting options to be fully exploited.
The release of Scopius-CSpace v6 demonstrates the value of two of InhibOx’s key strategic partnerships: with MolPort and with the Cambridge Crystallographic Data Centre (CCDC), as suppliers and users of the data.
Too often, scientists order compound samples from available chemical directories, only to find they are faced with long delivery times (as compounds are made to order) or actual unavailability. MolPort provides companies with a single point of order for all available chemicals and invests heavily to ensure the data in its directory is always current. Scopius features real-time links to the MolPort database
ensuring Scopius-CSpace is always current and reliable. “When InhibOx designs a lead set for its clients, the customer can have a very high degree of confidence that all samples can be ordered immediately from MolPort, reducing design-test cycle times” , said Imants Zudans, CEO at MolPort.
Colin Groom, Executive Director at the Cambridge Crystallographic Data Centre, believes that high quality data is essential for success in virtual screening: “Computational chemists, designing virtual screening studies, will benefit from such a large, well curated data set. Scopius delivers multiconformational models of each available candidate, with pre-calculated properties, allowing rapid ligand similarity searches and providing high quality starting points for docking studies. It is the ideal
complementary resource, with GOLD, the CSD and CCDC’s analysis tools”. Commercial users of CCDC’s GOLD package for docking studies can benefit from flexible access to Scopius to support their research through licensing or contract research studies.
InhibOx, based in Oxford, UK and Princeton, NJ, delivers novel and effective computational methods for drug discovery to improve the productivity of lead and candidate identification and optimization, through software licensing, 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 research 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; developing RAMS, the ultrafast ligand matching technology, and implementing these technologies on customer sites to support the life science industries.
MolPort is a global chemical compound marketplace for cost-efficient, centralized ordering of rare chemicals. By making available a large number of unique chemicals for easy search, ordering and delivery, scientists are able to focus their effort on new discoveries, instead of spending valuable time synthesizing chemical compounds that may have already been created elsewhere. The centralized sourcing and logistics offered by MolPort can particularly simplify the complex and time consuming process of ordering large number of compounds, for example, screening compounds. Time saved on evaluating all suppliers and arranging purchases speeds up ordering process. MolPort daily synchronizes supplier catalogs and available amount of each compound with most major suppliers. When these up-to-data data are used to source screening compounds, orders can be fulfilled with unmatched precision. The search portal, www.MolPort.com, features unsurpassed, advanced search capabilities for chemical structures that are
geared exclusively for customers in the chemicals industry.
About the Cambridge Crystallographic Data Centre
The CCDC is a fully independent institution constituted as a non-profit company and a registered charity. It provides the Cambridge Structural Database – the worlds’ repository of small molecule crystal structures, along with extensive search and analysis software. The CCDC has a strong track record in basic research through more than 700 peer-reviewed publications, which have attracted more than 18,000 citations in the international scientific literature.
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