Enabling rational, accelerated 4D structural drug design using experimental rather than theoretical data

C4X Discovery operates rational, accelerated drug design using experimental data to identify the important molecular shapes and from those design and develop safer and better drugs.

Our Conformetrix patented technology platform allows the dynamic 3D-shapes of free drug molecules to be precisely measured from experimental data, giving medicinal chemists new and unprecedented insights into the behaviour and physical properties of drug molecules.

The measurement, analysis and use of dynamic 3D-shapes is at the heart of the C4X drug discovery engine. The focus and clarity that these provide allow us to make rapid progress in developing new and better drugs at a fraction of the cost compared to best industry practice.

4Sight - Visualising 4D molecules in VR

C4X Discovery is pioneering the creation of a specialised visualiser '4Sight' to allow its research scientists to view, understand and interrogate the complex, multidimensional molecular shape data of drug molecules. Having measured these shapes using the company’s proprietary Conformetrix technology, this “4D molecular data” can then be visualised and manipulated to inspire the design of drug molecules in new and innovative ways. Working from both a desktop environment and within a VR space, the visualiser also facilitates simultaneous collaboration with multiple stakeholders across various sites.

“Scientists are constantly working with very complex data but the tools previously didn’t exist for 4D visualisation so it is an ongoing challenge to realise these molecules. By bringing them alive in a virtual 3D environment, brain space is freed up to focus on other issues.”

Dave Sage, Software and Technology Development Strategist, C4X

4Sight will also act as a hub to visualise drug molecules using the results from experimental data sources including nuclear magnetic resonance (NMR), molecular dynamics, and other 3D molecular data sources. It will become the central tool for conformational drug design within the company, enabling designers to make fast progress in developing new and more effective drugs for the medical industry’s needs.

Epic Games - 4Sight Case Study

1. Conformetrix

The importance of drug 3D-shapes

At C4X Discovery we have addressed the clear need for precise measurement of a small molecule's 3D-shapes by using our proprietary technology platform with measured experimental data.

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2. Conformational analysis

Measuring drug 3D-shapes

The method was developed by C4X Discovery founders Charles Blundell and Andrew Almond to address the inadequacy of existing experimental and computational chemistry methods to determine this information.

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3. Conformational design

Using drug 3D-shapes

‘Conformational design’ aims to make rational, precision changes to molecules so that they are the right shape for binding with the target for as much time as possible.

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