Peakdale Molecular - Computational Chemistry

Computational chemistry at Peakdale Molecular is a highly flexible and innovative service founded on integration with and the requirements of, medicinal chemists and biologists.

We provide a breadth of novel and insightful modelling that can be tailored to individual requirements helping to accelerate projects. Working closely with both chemists and biologists means that we are able to focus on the current needs of a project while anticipating future requirements.

Using both high quality in-house data sets and publicly available data a continual process of model generation, evaluation and refinement is undertaken to improve the quality and reliability of our models.

Key Capabilities

• A wealth of experience in applying computational methods to all classes of targets
• Hit to lead optimisation, driven by activity, selectivity and ADMET factors
• ADMET profiling complementary to the in-house or client biology to reduce the risks associated with drug discovery
• Library design of synthetically achievable compounds
• Scaffold hopping from existing leads to generate fresh leads and new ideas
• Flexible approach and the ability to tailor software to the needs of a project