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In 1999, Tom Blundell (Biochemistry), Chris Abell (Chemistry) and Harren Jhoti cofounded Astex Technology Ltd. to develop an X-ray structure-guided, `fragment-based' approach to drug discovery. This led to a significant change in how the pharmaceutical industry approached drug discovery. Astex Technology Ltd developed four molecules in house using this approach which have in 2013 reached Phase I/II clinical trials for various tumours. Four further molecules have been taken into phase I through collaborations between Astex and Janssen, Novartis and AZ. In 2011 the company was sold to Supergen for $150 million (ca £100 million), creating Astex Pharmaceuticals, Inc., currently with ~120 employees, and a value of >$500 million (>£320 million).
Since 2008, pioneering contributions to the field of computational chemistry for drug discovery have been made by InhibOx Ltd., a spin-out company based on the research of Graham Richards and co-workers at the University of Oxford. InhibOx launched Scopius, the world's largest searchable virtual database of small-molecules (>112 million compounds) and pioneered the use of cloud computing for large-scale molecular modelling. The key impact for customers of InhibOx has been the reduced costs in identifying molecular leads for new drugs. InhibOx's work has helped to open up early stages of drug development to smaller companies; 75% of InhibOx's clients are SMEs. Since 2008, InhibOx has received £ 2.8M in income and investment.
A critical step in drug discovery is accurate determination of bioactive 3-dimensional structures of biologically-relevant molecules. Almond and Blundell's proprietary method for analysing Nuclear Magnetic Resonance (NMR) data has led to a world-first capability and establishment of the company Conformetrix (renamed C4X Discovery in 2013). The platform technology ('MolGyrate') is used to determine the dynamic 3-dimensional-conformation of biologically relevant molecules directly from NMR data within weeks, compared with months to years for traditional methods. C4X Discovery has secured substantial private investment (the company has not disclosed the amount). In 2012 AstraZeneca began to apply the technology across their entire pre-clinical therapeutic pipeline to enhance lead discovery and hit identification.
Combinatorial Domain Hunting (CDH) technology is a technique for producing fragments of proteins that are soluble and tractable for biophysical analysis. It was developed between 1999 and 2008 at Birkbeck College, in the laboratory of Dr Renos Savva. This technology was patented in 2001 and the biotech company Domainex Ltd was then formed to commercialise it. In 2007, Domainex merged with a UCL spinout company, NCE Discovery Ltd. The company has attracted over £3m in investment and employs about 31 people. In addition to its contract research programme, it has developed an in-house drug discovery programme utilising CDH. Early in 2012 a patent was filed on a series of inhibitors of the protein kinases IKK03b5 and TBK1, which are validated drug targets for cancer and inflammation, and the first of these are expected to begin clinical trials in 2014.
PolySNAP is an extensive commercial computer program developed at WestCHEM to process and classify large volumes of crystallographic and spectroscopic data. It is a market-leading product sold and supported by Bruker Corporation (a manufacturer of scientific instruments for molecular and materials research selling products world-wide) and is used in laboratories throughout the world supporting business in the pharmaceutical, materials, mining, geology, and polymer science sectors. The PolySNAP software was and continues to be sold in combination with all Bruker x-ray powder diffractometers.
The activities of the Organic Materials Innovation Centre (OMIC) at the University of Manchester generate impact from its research activities through knowledge transfer to industry. This is exemplified by:
Provision of research-based training in the field of printed electronics and sensors to over 250 people from 2008 onwards.
The Abraham solvation parameter approach developed at UCL has become integral to the work carried out by drug discovery teams at [text removed for publication] and other major pharmaceutical companies, as well as research and development groups at international chemical companies including Syngenta and [text removed for publication]. It enables chemists to predict physicochemical and biochemical properties of chemicals, including drugs and agrochemicals, rapidly and efficiently, without the need to conduct time-consuming experiments. The method helps drug discovery teams to identify and optimise the most promising compounds, and often results in fewer compounds being made before a candidate is selected, saving time and resources. The approach has been integrated into software used for drug discovery [text removed for publication].
Herbicides are essential to efficient agriculture to boost crop yield and maintain food supplies in the face of growing demand. However, their use is threatened by a rapid rise in herbicide resistance, a problem that is exacerbated by the limited range of compounds currently in use. In particular, resistance to glyphosate, the compound that currently dominates the market with sales in excess of $4 billion per annum, has emerged far more rapidly than had been predicted. For over twenty years the Sheffield group has worked in collaboration with Syngenta (a world leading agrochemical business) on the development of a novel herbicide targeting IGPD, an enzyme of histidine biosynthesis, to provide an alternative to glyphosate. Over that time Syngenta invested approximately $20M in synthesis and testing of custom chemicals, including conducting worldwide field trials on the lead compound. The Sheffield group determined the structure of IGPD with representative inhibitors which has guided programmes of lead optimisation and greatly informed company decisions on the scope for commercial development. The impact relates to commerce, production and employment, and has significant reach given the vital importance of herbicide development to programmes of sustainable agriculture on a global scale.
Maple is a major commercial computer algebra system, with millions of users worldwide. It is used in many industrial applications, covering diverse sectors including automotive, aerospace and defense, electronics, energy, financial services, consumer products, entertainment, basic research and teaching. Research by Davenport's team at Bath, in collaboration with the University of Western Ontario, has led to algorithmic advances that have been incorporated in recent releases of Maple. These advances mean that Maple can solve systems of equations it could not previously solve, give completely accurate solutions to systems it could previously only approximate, and can present the solutions to the user in an improved manner.
As well as including code written at Bath directly in Maple, MapleSoft have deployed a Senior Developer to integrate the work of Davenport's team closely into the Maple system. These solution algorithms are now transparently available to all users of Maple. MapleSoft themselves have used the solution algorithms in an industrial application in a consultancy project with a major Japanese automotive manufacturer.