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Summary

A UK SME offers computer-based drug design performed by pharmaceutical industry experts to groups in drug discovery who lack expertise and/or access to computer technologies. The service takes advantage of the strengths of various cutting edge methods and software. Customised projects are offered on very flexible terms. SMEs and academic organisations are offered commercial agreements with technical assistance.

Full description

The company offers computer-assisted drug design (CADD) and chemoinformatics approaches to discover, enhance or study drugs or related biologically active molecules. Such approaches aim to understand how a given molecule or set of molecules binds to a biological target and to use this information predictively to propose novel compounds better suited to the target, with favourable pharmacokinetic properties. This rational understanding removes some of the trial & error aspects of traditional medicinal chemistry approaches, accelerating the drug discovery process.
A wide range of approaches are offered to support various stages of drug discovery including:
" Hit identification using virtual screening, pharmacophore methods and de novo design. Homology models can be built in many cases where experimental protein structural data is not available.
" Hit-to-lead where optimisation of affinity and selectivity is accomplished, using structure-based methods.
" Lead optimisation where pharmacokinetic properties and target selectivity are honed using rational design coupled with predictive ADMET methods.

The SME has many years of expertise from the above methods and stages and can advise partners on the strengths and weaknesses of the products approaches available. They have successfully advanced programmes involving therapeutic areas and targets such as:
" Design and optimisation of both Type I and Type II kinase inhibitors
" Homology modelling of GPCRs, plus structure-based and ligand-based design of GPCR agonist and antagonist ligands
" Design of ATPase, PDE and protease inhibitors.

The SME can also perform due diligence exercises for computational technologies and prepare graphics (including videos) for presentation or teaching purposes.
The company has worked with an extensive portfolio of clients, including companies from mainland Europe and USA, and can supply references on request.

Innovative Aspects

The company is able to offer advice and service, benefiting from the strengths of various cutting edge software packages.
The service can be costed on a daily or even hourly basis avoiding the need to pay for expensive annual software licenses or to employ a full-time computational chemist.
The service is completely customised to the partners research programme and is carried out by scientists with extensive experience in numerous therapeutic areas, gained within Large Pharma, biotech and academic research groups.

Partner expertise sought:

- Type of partner sought: industry and academia
- Specific area of activity of the partner: drug discovery, biotechnology.
- Task to be performed by the partner sought: joint development of programmes in drug discovery and development using computer aided drug design.