× Medicines Discovery Catapult

Chemical space is vast, and only a tiny fraction of it has been explored so far as a source of drugs.

However, this mapping of chemical space has shown the presence of rich veins of bioactivity scattered across arid regions with little activity. Given that the majority of new leads arise from the activity of already known compounds understanding, the local structure of chemical space is important.

Physically screening every small molecule available would be difficult, expensive, and take a very long time. Virtual screening and focussed analysis of known bioactivities allows faster and cheaper identification of potential lead compounds.

How we can work together

We can work with you to develop a virtual screening programme, using:

  • internal informatics and high-powered compute servers
  • partnering and commercial expertise
  • extensive proprietary databases and algorithms
  • computational profiling to predict off-target liabilities

Starting from competitor or similar compounds, we can develop a defined list of computationally profiled molecules with high lead-like potential.