Computational Chemistry

Computational chemistry can be described as chemistry performed using computers rather than chemicals. Much like the experiment, calculations can be applied in order to collect the data or simply as a way of looking at the unusual.

Minimising failure

Use of computer-aided drug design (CADD) in early phases of drug discovery pipeline helps expedite the whole process and minimise chances of failure in the later stages.

Rational drug design relies on useful insights derived from structure-activity relationship, understanding the interactions between the hits and their target, and exploiting these insights when generating new ideas.

Recent advances in machine learning (ML) techniques and artificial intelligence (AI) have greatly advanced how biological data is analysed, presented and explained.

Our computational chemists using our state-of-the-art systems and software to provide a tailored solution to your drug discovery project.

Complex data to actionable insights

Post-processing of hits (virtual or HTS) is an iterative approach. By applying modern computational techniques, complex data is converted into highly visual, actionable insights, information rich 3D sessions, custom made interactive dashboards that are platform agnostic and easy to understand interactive plots.

Drug discovery is highly multidisciplinary process that requires researchers with different backgrounds and expertise to look at the same data.

Experienced medicinal chemists will be able to quickly spot the interesting patterns amongst the chemical series, but also some of the features that have proven to be problematic in the past.

It is essential that chemist examine the data as well, as they are the ones with the most domain knowledge. It is therefore imperative to find the ways of incorporating this background knowledge and experience with the modern data science approaches

Single-skill or integrated capability

We offer our computational chemistry expertise as a single skill capability if required. More frequently it is now an element of our integrated drug discovery service which sits alongside a wide range of further services.

These contribute to drug discovery programmes throughout all phases of pre-clinical research.



Meet the team

Discover more about the background of our computational chemistry group lead Dr Iva Lukac. This profile outlines Iva’s impressive academic background and how she applies this to support clients.

Working with Iva is Computational Chemist Dr Graeme Sloan. Find out more about Graeme and his route to Charnwood Molecular.


Find out more about our approach to computational chemistry with our downloadable poster:


Our success stories

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