In the Cresset lab: Molecular design re-imagined

Molecule design is a central task in drug discovery. It is both personal and collaborative, easy to do in 2D (on the fume hood or using a drawing application) but more productive when combined with the 3D environment of the chosen target. We have been thinking about how best to provide you with a molecule design application that satisfies all these requirements. Whilst Torch has many favorable attributes that make it a popular choice, it cannot satisfy the two key features that you request of it – to be able to sketch in 2D in a popular drawing application, and to work in a collaborative environment. Project TorchWeb is now underway to satisfy these requests. This project will deliver our next generation of molecule design application and, as the name suggests, will be entirely web based.

We have recently completed a proof of concept application, part funded by a UK government grant, and are delighted with the two key technologies it has at its heart – the ability to work exclusively in 2D and yet have the 3D context of your design immediately available, and the option to share your work ‘live’ with one or many collaborators.

TorchWeb reimagines the molecular design process within a web browser. Using 2D and 3D representations of the molecule together with Cresset’s electrostatic descriptors gives an detailed view of your new design.

Thinking in 2D and 3D simultaneously

As chemists we are taught to synthesize molecules using 2D representations. This makes our life simplier, condensing complex situations down to a 2D language that we use to think about and communicate our ideas. However, molecules are 3D and exert their effects in 3D. Why do we not link these two using the computer to extrapolate our ideas from 2D to 3D automatically? This is the philosophy behind design in TorchWeb.

Changes in the 2D window are automatically interpreted into 3D.

Collaboration as standard

Modern drug discovery teams are often geographically diverse, both within a single company and across multiple organisations. In TorchWeb we have developed a collaboration layer that enables you to invite other users to share your current design environment. We aim to remove artificial barriers to working with others in your team, catalyzing new ideas, stimulating new thoughts and focusing on current challenges.

Sharing a session gives a collaboration platform where ideas can flow between users without restrictions.

Improved decision making at every stage

Once released we hope that TorchWeb will enable medicinal chemists to make the best, most informed decision at every stage of the discovery process. In part this is due to the core Cresset technologies but also because of the web based nature of the application. Central to the design of TorchWeb is the ability to extend the application through plugins or custom windows that can provide real time feedback on new designs at the moment of conception. This will allow you to bring all of the insights available from your existing QSAR and QSPR methods into the design process.

Alpha and beta testing coming soon

We are actively developing TorchWeb and are aiming for launch in 2019. As with our desktop applications, we are keen to gain feedback from our customers to ensure you receive a product that works for you. Whilst it is not ready for testing just yet, we will announce alpha and beta test programs in the coming months. In the meantime, if you would like to know more about this exciting new application then please do not hesitate to get in touch.

Hear about TorchWeb in more detail

See a demonstration and hear more about the core algorithms behind TorchWeb – register for The Cresset User Group Meeting on June 21 – 22, 2018.