IOTA Pharmaceuticals, fragment based drug discovery

Fragment-based drug design, fragment libraries from IOTA
A schematic illustration of the method of fragment-based screening and drug design. Initially, a fragment is identified in a screening effort. At the subsequent stages the fragment may be modified for more efficient binding and further "grown" to cover the whole ligand binding site.
Among the products offered by IOTA Pharmaceuticals is IOTA Diverse 1500, IOTA Vitas 4000 and IOTA Family. IOTA's fragment libraries have been carefully assembled in collaboration with an expert in the fragment-based screening and drug design areas, Dr Iwan de Esch, head of Drug Design and Synthesis in the Medicinal Chemistry Department at the Free University in Amsterdam. The majority of our compounds conform to the criteria defined in the "Rule of 3". The only exception to this is the inclusion of certain compounds of ~350 MW whose SAR could be instructive for discovery applications. The compounds in IOTA Diverse 1500 are unique heterocycles developed with the Free University in Amsterdam (and can only be obtained from IOTA). The compounds in IOTA Diverse have been rigorously selected for their suitability for:

• fragment-based screening applications
• coverage of chemical space
• subsequent elaboration into drug-like molecules for organic chemistry

Many of these molecules are currently being used as building blocks in screening and drug discovery programs. Others are totally novel compounds designed by computational chemists for specific medicinal chemistry applications.

The compounds in IOTA Vitas 4000 are a collection of new Rule-of-3 compliant scaffolds, which have been selected from the Vitas-M Labs compound collections. The compounds in IOTA Family libraries are target focused fragments, derived by virtually screening large compound collections against pharmaceutical targets. Available without any legal restrictions, these libraries can be used for screening in your home lab, or in collaboration with IOTA in our labs.

IOTA Pharmaceuticals aims to position ground-breaking technologies – such as fragment-based screening and drug design - at the forefront of pharmacological research in every laboratory, making them available to researchers in formats appropriate to their widespread use. IOTA was created less than 3 years ago, but despite that has already established an excellent reputation within the field of fragment-based screening with a focus on fragment design, fragment synthesis, fragment screening, and fragment-based lead discovery. IOTA founders Dr. Paul England and Dr. David Bailey have managed large teams of drug discovery within major pharmaceutical companies (Smith-Kline and Pfizer), as well as successful Californian biotech companies (Aurora and Incyte). Two other members of the founding team (Dr. Susan Boyd and Dr. Iwan de Esch), currently participate in drug design and screening projects within the European centres of discovery excellence (in Cambridge and Amsterdam). A growing number of companies and academic centres are currently using IOTA’s libraries in their fragment-based screening and drug design efforts.

Learn more about fragment screening and structure-based drug-design.