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Treweren Consultants focuses its research efforts on two main software development areas and welcomes
collaborative proposals in these areas.
Virtual Screening
Virtual Screening is a valuable technology which can predict which molecules might
inhibit normal protein functions and have the potential to be of therapeutic use.
The current technology utilises a pharmacophore approach to dock small molecules into protein receptor sites with
a comprehensive exploration of ligand conformational space. This technology is extremely fast (up to 250,000 molecules
per PC day) and at least as accurate as other methods.
Current work includes the development of improved scoring functions.
HTS Data Analysis
HighThroughput Screening (HTS) is an experimental technique which can rapidly evaluate the
biological activity of small molecules against a given target. Although each test can use less than 1 mg when performed
on a very large scale the quantities of chemicals used, cost and timescales can be large. HTS Analysis
techniques attempt to rationalise the results, deducing desirable and undesirable properties and functional groups
for active molecules.
The initial implementation uses an F-test approach to distinguish properties and functional groups
associated with active molecules rather than inactive molecules. The software can also generate derivatives
which comply with the activity model. The next major enhancement is to use pharmacophores.
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