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Computational Chemistry

The PFA team includes specialists in computational chemistry and statistical analysis of data. We can offer services associated with:

  • quantitative structure-activity relationships (QSAR)
  • molecular modelling
  • screening databases
  • application of advanced statistical methods

PFA works by using ‘off the shelf’ techniques augmented with project-specific methods developed in-house. When using predictive methods, particularly in a regulatory context, high standards of validation and transparency are important.

We can develop techniques in QSAR, read-across and gap-filling which are fully-validated and usable to avoid unnecessary testing.