The Scopius-5 database platform stores many details of selected compounds such as: 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, InhibOx said.
Scopius-5 consists of more than 110 million entries in three distinct sections – Scopius-CSpace, Scopius-VSpace and Scopius-FSpace.
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).
The 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 CEO Paul Davie said 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.
"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," Davie said.